Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9284. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 28-Feb-2019 ****************************************** %chk=C:\Users\zl11218\OneDrive - Imperial College London\1styearlab\NF3\NF3_opti 01.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. -0.33882 F 0. 1.2068 0.08784 F -1.04512 -0.6034 0.08784 F 1.04512 -0.6034 0.08784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.28 estimate D2E/DX2 ! ! R2 R(1,3) 1.28 estimate D2E/DX2 ! ! R3 R(1,4) 1.28 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.338824 2 9 0 0.000000 1.206796 0.087843 3 9 0 -1.045116 -0.603398 0.087843 4 9 0 1.045116 -0.603398 0.087843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 F 1.280000 0.000000 3 F 1.280000 2.090231 0.000000 4 F 1.280000 2.090231 2.090231 0.000000 Stoichiometry F3N Framework group C3V[C3(N),3SGV(F)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.338824 2 9 0 0.000000 1.206796 -0.087843 3 9 0 1.045116 -0.603398 -0.087843 4 9 0 -1.045116 -0.603398 -0.087843 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6048214 11.6048214 6.0885148 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 23 symmetry adapted basis functions of A" symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6558510023 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 2.09D-03 NBF= 37 23 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 37 23 ExpMin= 2.12D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2593745. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -354.032544353 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0048 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.76962 -24.76962 -24.76962 -14.58673 -1.42558 Alpha occ. eigenvalues -- -1.27642 -1.27642 -0.80404 -0.65511 -0.65511 Alpha occ. eigenvalues -- -0.60134 -0.49529 -0.49529 -0.45575 -0.45575 Alpha occ. eigenvalues -- -0.43207 -0.27221 Alpha virt. eigenvalues -- 0.10696 0.15429 0.15429 0.57672 0.57672 Alpha virt. eigenvalues -- 0.59594 0.64276 1.03971 1.03971 1.05400 Alpha virt. eigenvalues -- 1.05400 1.06343 1.25028 1.30347 1.30456 Alpha virt. eigenvalues -- 1.30456 1.35396 1.35396 1.44735 1.59343 Alpha virt. eigenvalues -- 1.59343 1.79844 1.81762 1.81762 1.81814 Alpha virt. eigenvalues -- 1.87198 1.87198 2.06555 2.06555 2.11663 Alpha virt. eigenvalues -- 2.24561 2.40115 2.40115 2.63145 2.75020 Alpha virt. eigenvalues -- 2.75020 2.96425 2.96425 2.99516 3.70247 Alpha virt. eigenvalues -- 4.13947 4.13947 4.79279 Molecular Orbital Coefficients: 1 2 3 4 5 (E)--O (E)--O (A1)--O (A1)--O (A1)--O Eigenvalues -- -24.76962 -24.76962 -24.76962 -14.58673 -1.42558 1 1 N 1S 0.00000 0.00000 0.00000 0.99297 -0.12013 2 2S 0.00000 0.00000 0.00038 0.03417 0.26373 3 2PX 0.00000 0.00064 0.00000 0.00000 0.00000 4 2PY 0.00064 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.00049 -0.00293 -0.09566 6 3S 0.00000 0.00000 0.00153 0.00436 0.04370 7 3PX 0.00000 -0.00033 0.00000 0.00000 0.00000 8 3PY -0.00033 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.00101 0.00044 0.01329 10 4XX -0.00002 0.00000 0.00044 -0.00729 0.00267 11 4YY 0.00002 0.00000 0.00044 -0.00729 0.00267 12 4ZZ 0.00000 0.00000 0.00006 -0.00769 -0.00620 13 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00009 0.00000 0.00000 0.00000 15 4YZ -0.00009 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.81079 0.00000 0.57341 0.00006 -0.10742 17 2S 0.01614 0.00000 0.01203 0.00069 0.23664 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00072 0.00000 -0.00052 -0.00021 -0.08496 20 2PZ 0.00019 0.00000 0.00010 0.00009 0.02054 21 3S 0.01208 0.00000 0.00637 -0.00176 0.22025 22 3PX 0.00000 -0.00012 0.00000 0.00000 0.00000 23 3PY 0.00019 0.00000 0.00101 0.00069 -0.05595 24 3PZ -0.00009 0.00000 -0.00006 -0.00029 0.00937 25 4XX -0.00643 0.00000 -0.00420 0.00047 0.00009 26 4YY -0.00663 0.00000 -0.00469 -0.00027 0.02507 27 4ZZ -0.00649 0.00000 -0.00421 0.00043 0.00080 28 4XY 0.00000 0.00011 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00009 0.00000 0.00011 0.00018 -0.00634 31 3 F 1S -0.40540 0.70216 0.57341 0.00006 -0.10742 32 2S -0.00807 0.01398 0.01203 0.00069 0.23664 33 2PX 0.00031 -0.00054 -0.00045 -0.00018 -0.07358 34 2PY -0.00018 0.00031 0.00026 0.00010 0.04248 35 2PZ -0.00010 0.00017 0.00010 0.00009 0.02054 36 3S -0.00604 0.01046 0.00637 -0.00176 0.22025 37 3PX -0.00013 0.00011 0.00088 0.00060 -0.04845 38 3PY -0.00004 -0.00013 -0.00051 -0.00035 0.02797 39 3PZ 0.00004 -0.00008 -0.00006 -0.00029 0.00937 40 4XX 0.00336 -0.00566 -0.00456 -0.00008 0.01882 41 4YY 0.00317 -0.00566 -0.00432 0.00029 0.00633 42 4ZZ 0.00325 -0.00562 -0.00421 0.00043 0.00080 43 4XY 0.00000 0.00011 0.00024 0.00037 -0.01249 44 4XZ -0.00004 0.00007 0.00009 0.00015 -0.00549 45 4YZ 0.00002 -0.00004 -0.00005 -0.00009 0.00317 46 4 F 1S -0.40540 -0.70216 0.57341 0.00006 -0.10742 47 2S -0.00807 -0.01398 0.01203 0.00069 0.23664 48 2PX -0.00031 -0.00054 0.00045 0.00018 0.07358 49 2PY -0.00018 -0.00031 0.00026 0.00010 0.04248 50 2PZ -0.00010 -0.00017 0.00010 0.00009 0.02054 51 3S -0.00604 -0.01046 0.00637 -0.00176 0.22025 52 3PX 0.00013 0.00011 -0.00088 -0.00060 0.04845 53 3PY -0.00004 0.00013 -0.00051 -0.00035 0.02797 54 3PZ 0.00004 0.00008 -0.00006 -0.00029 0.00937 55 4XX 0.00336 0.00566 -0.00456 -0.00008 0.01882 56 4YY 0.00317 0.00566 -0.00432 0.00029 0.00633 57 4ZZ 0.00325 0.00562 -0.00421 0.00043 0.00080 58 4XY 0.00000 0.00011 -0.00024 -0.00037 0.01249 59 4XZ 0.00004 0.00007 -0.00009 -0.00015 0.00549 60 4YZ 0.00002 0.00004 -0.00005 -0.00009 0.00317 6 7 8 9 10 (E)--O (E)--O (A1)--O (E)--O (E)--O Eigenvalues -- -1.27642 -1.27642 -0.80404 -0.65511 -0.65511 1 1 N 1S 0.00000 0.00000 -0.14376 0.00000 0.00000 2 2S 0.00000 0.00000 0.36529 0.00000 0.00000 3 2PX 0.18304 0.00000 0.00000 0.00000 0.37189 4 2PY 0.00000 0.18304 0.00000 0.37189 0.00000 5 2PZ 0.00000 0.00000 -0.07845 0.00000 0.00000 6 3S 0.00000 0.00000 0.24067 0.00000 0.00000 7 3PX 0.01805 0.00000 0.00000 0.00000 0.10167 8 3PY 0.00000 0.01805 0.00000 0.10167 0.00000 9 3PZ 0.00000 0.00000 -0.00778 0.00000 0.00000 10 4XX 0.00000 -0.02057 -0.00310 -0.00552 0.00000 11 4YY 0.00000 0.02057 -0.00310 0.00552 0.00000 12 4ZZ 0.00000 0.00000 -0.00148 0.00000 0.00000 13 4XY -0.02375 0.00000 0.00000 0.00000 -0.00637 14 4XZ -0.02512 0.00000 0.00000 0.00000 -0.02916 15 4YZ 0.00000 -0.02512 0.00000 -0.02916 0.00000 16 2 F 1S 0.00000 -0.18357 0.08627 0.06600 0.00000 17 2S 0.00000 0.41787 -0.18149 -0.13007 0.00000 18 2PX 0.01863 0.00000 0.00000 0.00000 0.18861 19 2PY 0.00000 -0.08247 -0.20847 -0.35349 0.00000 20 2PZ 0.00000 0.02975 0.06319 0.15999 0.00000 21 3S 0.00000 0.37109 -0.28051 -0.25360 0.00000 22 3PX 0.01104 0.00000 0.00000 0.00000 0.11692 23 3PY 0.00000 -0.04005 -0.11510 -0.20029 0.00000 24 3PZ 0.00000 0.01313 0.03610 0.08995 0.00000 25 4XX 0.00000 0.00755 -0.00171 0.00220 0.00000 26 4YY 0.00000 0.02142 0.02396 0.02004 0.00000 27 4ZZ 0.00000 0.00769 0.00158 0.00405 0.00000 28 4XY -0.00382 0.00000 0.00000 0.00000 -0.01544 29 4XZ 0.00173 0.00000 0.00000 0.00000 0.00544 30 4YZ 0.00000 -0.00587 -0.00797 -0.01149 0.00000 31 3 F 1S -0.15897 0.09178 0.08627 -0.03300 0.05716 32 2S 0.36188 -0.20893 -0.18149 0.06504 -0.11265 33 2PX -0.05719 0.04377 -0.18054 0.23474 -0.21796 34 2PY 0.04377 -0.00665 0.10424 0.05309 0.23474 35 2PZ 0.02577 -0.01488 0.06319 -0.08000 0.13856 36 3S 0.32137 -0.18555 -0.28051 0.12680 -0.21962 37 3PX -0.02727 0.02212 -0.09968 0.13736 -0.12098 38 3PY 0.02212 -0.00173 0.05755 0.03762 0.13736 39 3PZ 0.01137 -0.00657 0.03610 -0.04498 0.07790 40 4XX 0.01411 -0.01146 0.01754 -0.01782 0.00770 41 4YY 0.01097 -0.00302 0.00471 0.00670 0.01156 42 4ZZ 0.00666 -0.00385 0.00158 -0.00202 0.00351 43 4XY -0.00696 0.00181 -0.01284 -0.00223 -0.01158 44 4XZ -0.00397 0.00329 -0.00690 0.00733 -0.00725 45 4YZ 0.00329 -0.00017 0.00398 0.00121 0.00733 46 4 F 1S 0.15897 0.09178 0.08627 -0.03300 -0.05716 47 2S -0.36188 -0.20893 -0.18149 0.06504 0.11265 48 2PX -0.05719 -0.04377 0.18054 -0.23474 -0.21796 49 2PY -0.04377 -0.00665 0.10424 0.05309 -0.23474 50 2PZ -0.02577 -0.01488 0.06319 -0.08000 -0.13856 51 3S -0.32137 -0.18555 -0.28051 0.12680 0.21962 52 3PX -0.02727 -0.02212 0.09968 -0.13736 -0.12098 53 3PY -0.02212 -0.00173 0.05755 0.03762 -0.13736 54 3PZ -0.01137 -0.00657 0.03610 -0.04498 -0.07790 55 4XX -0.01411 -0.01146 0.01754 -0.01782 -0.00770 56 4YY -0.01097 -0.00302 0.00471 0.00670 -0.01156 57 4ZZ -0.00666 -0.00385 0.00158 -0.00202 -0.00351 58 4XY -0.00696 -0.00181 0.01284 0.00223 -0.01158 59 4XZ -0.00397 -0.00329 0.00690 -0.00733 -0.00725 60 4YZ -0.00329 -0.00017 0.00398 0.00121 -0.00733 11 12 13 14 15 (A1)--O (E)--O (E)--O (E)--O (E)--O Eigenvalues -- -0.60134 -0.49529 -0.49529 -0.45575 -0.45575 1 1 N 1S -0.04483 0.00000 0.00000 0.00000 0.00000 2 2S 0.10731 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.07181 0.00000 -0.03042 0.00000 4 2PY 0.00000 0.00000 -0.07181 0.00000 -0.03042 5 2PZ 0.34717 0.00000 0.00000 0.00000 0.00000 6 3S 0.10267 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.02347 0.00000 0.07015 0.00000 8 3PY 0.00000 0.00000 0.02347 0.00000 0.07015 9 3PZ 0.18022 0.00000 0.00000 0.00000 0.00000 10 4XX 0.01346 0.00000 0.03596 0.00000 0.01173 11 4YY 0.01346 0.00000 -0.03596 0.00000 -0.01173 12 4ZZ -0.03943 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.04152 0.00000 0.01354 0.00000 14 4XZ 0.00000 -0.01079 0.00000 0.02422 0.00000 15 4YZ 0.00000 0.00000 -0.01079 0.00000 0.02422 16 2 F 1S -0.00492 0.00000 -0.00375 0.00000 0.00077 17 2S 0.00526 0.00000 -0.00969 0.00000 -0.00358 18 2PX 0.00000 0.43464 0.00000 0.22959 0.00000 19 2PY 0.11746 0.00000 0.09331 0.00000 0.31879 20 2PZ 0.26769 0.00000 -0.31411 0.00000 0.40937 21 3S 0.03237 0.00000 0.03324 0.00000 -0.02666 22 3PX 0.00000 0.29775 0.00000 0.14540 0.00000 23 3PY 0.06616 0.00000 0.05547 0.00000 0.22712 24 3PZ 0.16924 0.00000 -0.21287 0.00000 0.26756 25 4XX -0.00075 0.00000 -0.00178 0.00000 0.00451 26 4YY -0.01100 0.00000 -0.00976 0.00000 -0.01865 27 4ZZ 0.00573 0.00000 -0.01176 0.00000 0.00827 28 4XY 0.00000 -0.01674 0.00000 -0.00500 0.00000 29 4XZ 0.00000 0.00103 0.00000 0.00397 0.00000 30 4YZ -0.01689 0.00000 0.01193 0.00000 -0.00997 31 3 F 1S -0.00492 -0.00325 0.00188 0.00067 -0.00039 32 2S 0.00526 -0.00839 0.00484 -0.00310 0.00179 33 2PX 0.10172 0.17864 0.14780 0.29649 -0.03863 34 2PY -0.05873 0.14780 0.34931 -0.03863 0.25189 35 2PZ 0.26769 -0.27203 0.15706 0.35453 -0.20469 36 3S 0.03237 0.02879 -0.01662 -0.02309 0.01333 37 3PX 0.05729 0.11604 0.10491 0.20669 -0.03538 38 3PY -0.03308 0.10491 0.23718 -0.03538 0.16583 39 3PZ 0.16924 -0.18435 0.10644 0.23171 -0.13378 40 4XX -0.00844 -0.01300 -0.00699 -0.01301 0.00318 41 4YY -0.00331 0.00301 0.01276 0.00077 0.00389 42 4ZZ 0.00573 -0.01019 0.00588 0.00716 -0.00414 43 4XY 0.00513 -0.00073 -0.00924 0.00878 -0.00796 44 4XZ -0.01463 0.00921 -0.00472 -0.00649 0.00604 45 4YZ 0.00845 -0.00472 0.00376 0.00604 0.00049 46 4 F 1S -0.00492 0.00325 0.00188 -0.00067 -0.00039 47 2S 0.00526 0.00839 0.00484 0.00310 0.00179 48 2PX -0.10172 0.17864 -0.14780 0.29649 0.03863 49 2PY -0.05873 -0.14780 0.34931 0.03863 0.25189 50 2PZ 0.26769 0.27203 0.15706 -0.35453 -0.20469 51 3S 0.03237 -0.02879 -0.01662 0.02309 0.01333 52 3PX -0.05729 0.11604 -0.10491 0.20669 0.03538 53 3PY -0.03308 -0.10491 0.23718 0.03538 0.16583 54 3PZ 0.16924 0.18435 0.10644 -0.23171 -0.13378 55 4XX -0.00844 0.01300 -0.00699 0.01301 0.00318 56 4YY -0.00331 -0.00301 0.01276 -0.00077 0.00389 57 4ZZ 0.00573 0.01019 0.00588 -0.00716 -0.00414 58 4XY -0.00513 -0.00073 0.00924 0.00878 0.00796 59 4XZ 0.01463 0.00921 0.00472 -0.00649 -0.00604 60 4YZ 0.00845 0.00472 0.00376 -0.00604 0.00049 16 17 18 19 20 (A2)--O 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0.00000 0.00000 0.00000 0.00004 -0.00005 40 4XX 0.00003 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00002 0.00000 0.00002 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00005 0.00000 0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 46 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00003 0.00000 0.00001 0.00000 0.00000 49 2PY -0.00003 0.00000 0.00002 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00021 -0.00004 -0.00014 0.00000 0.00000 52 3PX 0.00036 0.00001 0.00005 0.00000 0.00000 53 3PY -0.00042 -0.00014 0.00014 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00004 -0.00005 55 4XX 0.00003 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00002 0.00000 0.00002 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00005 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 31 32 33 34 35 31 3 F 1S 2.08693 32 2S -0.05224 0.56480 33 2PX 0.00000 0.00000 0.68898 34 2PY 0.00000 0.00000 0.00000 0.82657 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.90045 36 3S -0.04156 0.45066 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.21871 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.27156 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.30198 40 4XX -0.00050 0.00625 0.00000 0.00000 0.00000 41 4YY -0.00044 0.00392 0.00000 0.00000 0.00000 42 4ZZ -0.00040 0.00202 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 -0.00005 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00001 0.00025 -0.00062 0.00000 0.00000 52 3PX 0.00001 -0.00052 -0.00513 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00002 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 55 4XX 0.00000 -0.00002 0.00002 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.68555 37 3PX 0.00000 0.28292 38 3PY 0.00000 0.00000 0.35954 39 3PZ 0.00000 0.00000 0.00000 0.40887 40 4XX 0.00357 0.00000 0.00000 0.00000 0.00413 41 4YY 0.00358 0.00000 0.00000 0.00000 0.00018 42 4ZZ 0.00032 0.00000 0.00000 0.00000 0.00012 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 F 1S -0.00001 0.00001 0.00000 0.00000 0.00000 47 2S 0.00025 -0.00052 0.00000 0.00000 -0.00002 48 2PX -0.00062 -0.00513 0.00000 0.00000 0.00002 49 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00017 0.00000 51 3S 0.00450 -0.00217 0.00000 0.00000 -0.00039 52 3PX -0.00217 -0.02209 0.00000 0.00000 0.00014 53 3PY 0.00000 0.00000 0.00043 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00204 0.00000 55 4XX -0.00039 0.00014 0.00000 0.00000 0.00011 56 4YY 0.00002 -0.00007 0.00000 0.00000 0.00000 57 4ZZ -0.00004 -0.00013 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00011 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00146 42 4ZZ 0.00011 0.00088 43 4XY 0.00000 0.00000 0.00166 44 4XZ 0.00000 0.00000 0.00000 0.00125 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00052 46 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00002 -0.00004 0.00000 0.00000 0.00000 52 3PX -0.00007 -0.00013 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00011 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 F 1S 2.08693 47 2S -0.05224 0.56480 48 2PX 0.00000 0.00000 0.68898 49 2PY 0.00000 0.00000 0.00000 0.82657 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.90045 51 3S -0.04156 0.45066 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.21871 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.27156 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.30198 55 4XX -0.00050 0.00625 0.00000 0.00000 0.00000 56 4YY -0.00044 0.00392 0.00000 0.00000 0.00000 57 4ZZ -0.00040 0.00202 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.68555 52 3PX 0.00000 0.28292 53 3PY 0.00000 0.00000 0.35954 54 3PZ 0.00000 0.00000 0.00000 0.40887 55 4XX 0.00357 0.00000 0.00000 0.00000 0.00413 56 4YY 0.00358 0.00000 0.00000 0.00000 0.00018 57 4ZZ 0.00032 0.00000 0.00000 0.00000 0.00012 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00146 57 4ZZ 0.00011 0.00088 58 4XY 0.00000 0.00000 0.00166 59 4XZ 0.00000 0.00000 0.00000 0.00125 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00052 Gross orbital populations: 1 1 1 N 1S 1.99230 2 2S 0.87055 3 2PX 0.59232 4 2PY 0.59232 5 2PZ 1.06595 6 3S 0.60224 7 3PX 0.11507 8 3PY 0.11507 9 3PZ 0.37132 10 4XX 0.02364 11 4YY 0.02364 12 4ZZ -0.01875 13 4XY 0.04282 14 4XZ 0.02781 15 4YZ 0.02781 16 2 F 1S 1.99345 17 2S 0.96131 18 2PX 1.20535 19 2PY 0.89281 20 2PZ 1.20782 21 3S 0.95877 22 3PX 0.70993 23 3PY 0.50371 24 3PZ 0.68340 25 4XX 0.00697 26 4YY 0.03918 27 4ZZ 0.00795 28 4XY 0.00476 29 4XZ 0.00062 30 4YZ 0.00927 31 3 F 1S 1.99345 32 2S 0.96131 33 2PX 0.97095 34 2PY 1.12722 35 2PZ 1.20782 36 3S 0.95877 37 3PX 0.55527 38 3PY 0.65837 39 3PZ 0.68340 40 4XX 0.02926 41 4YY 0.01316 42 4ZZ 0.00795 43 4XY 0.00849 44 4XZ 0.00711 45 4YZ 0.00278 46 4 F 1S 1.99345 47 2S 0.96131 48 2PX 0.97095 49 2PY 1.12722 50 2PZ 1.20782 51 3S 0.95877 52 3PX 0.55527 53 3PY 0.65837 54 3PZ 0.68340 55 4XX 0.02926 56 4YY 0.01316 57 4ZZ 0.00795 58 4XY 0.00849 59 4XZ 0.00711 60 4YZ 0.00278 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.148183 0.098640 0.098640 0.098640 2 F 0.098640 9.150164 -0.031753 -0.031753 3 F 0.098640 -0.031753 9.150164 -0.031753 4 F 0.098640 -0.031753 -0.031753 9.150164 Mulliken charges: 1 1 N 0.555896 2 F -0.185299 3 F -0.185299 4 F -0.185299 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.555896 2 F -0.185299 3 F -0.185299 4 F -0.185299 Electronic spatial extent (au): = 187.2741 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.5004 Tot= 0.5004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.2184 YY= -19.2184 ZZ= -19.7229 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1682 YY= 0.1682 ZZ= -0.3364 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.2758 ZZZ= -3.0928 XYY= 0.0000 XXY= 0.2758 XXZ= -0.5236 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5236 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -69.2490 YYYY= -69.2490 ZZZZ= -17.3480 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.2749 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.0830 XXZZ= -14.3099 YYZZ= -14.3099 XXYZ= 0.2749 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.396558510023D+02 E-N=-1.121126924460D+03 KE= 3.523373426104D+02 Symmetry A' KE= 2.439338628775D+02 Symmetry A" KE= 1.084034797329D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (E)--O -24.769623 37.082845 2 (E)--O -24.769623 37.082845 3 (A1)--O -24.769617 37.086355 4 (A1)--O -14.586735 21.970903 5 (A1)--O -1.425577 3.110829 6 (E)--O -1.276418 3.812198 7 (E)--O -1.276418 3.812198 8 (A1)--O -0.804040 3.594549 9 (E)--O -0.655110 3.017183 10 (E)--O -0.655110 3.017183 11 (A1)--O -0.601338 2.413936 12 (E)--O -0.495292 3.222151 13 (E)--O -0.495292 3.222151 14 (E)--O -0.455754 3.449468 15 (E)--O -0.455754 3.449468 16 (A2)--O -0.432071 3.617896 17 (A1)--O -0.272214 3.206516 18 (A1)--V 0.106962 4.927118 19 (E)--V 0.154292 3.906648 20 (E)--V 0.154292 3.906648 21 (E)--V 0.576719 2.277743 22 (E)--V 0.576719 2.277743 23 (A1)--V 0.595942 2.227258 24 (A1)--V 0.642756 2.196214 25 (E)--V 1.039710 3.442385 26 (E)--V 1.039710 3.442385 27 (E)--V 1.054003 4.261815 28 (E)--V 1.054003 4.261815 29 (A1)--V 1.063427 3.660454 30 (A1)--V 1.250284 4.090598 31 (A2)--V 1.303473 4.335514 32 (E)--V 1.304559 4.067852 33 (E)--V 1.304559 4.067852 34 (E)--V 1.353959 2.646248 35 (E)--V 1.353959 2.646248 36 (A1)--V 1.447350 3.016022 37 (E)--V 1.593434 3.280767 38 (E)--V 1.593434 3.280767 39 (A1)--V 1.798441 3.086693 40 (E)--V 1.817616 2.930240 41 (E)--V 1.817616 2.930240 42 (A2)--V 1.818143 2.869996 43 (E)--V 1.871980 3.085153 44 (E)--V 1.871980 3.085153 45 (E)--V 2.065551 4.041349 46 (E)--V 2.065551 4.041349 47 (A2)--V 2.116626 3.608022 48 (A1)--V 2.245608 3.702873 49 (E)--V 2.401152 4.613137 50 (E)--V 2.401152 4.613137 51 (A1)--V 2.631446 4.194205 52 (E)--V 2.750198 4.628505 53 (E)--V 2.750198 4.628505 54 (E)--V 2.964247 5.421377 55 (E)--V 2.964247 5.421377 56 (A1)--V 2.995163 7.449392 57 (A1)--V 3.702475 8.108710 58 (E)--V 4.139472 11.503410 59 (E)--V 4.139472 11.503410 60 (A1)--V 4.792794 12.999483 Total kinetic energy from orbitals= 3.523373426104D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 11124 in NPA, 14611 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99995 -14.50171 2 N 1 S Val( 2S) 1.37214 -0.63905 3 N 1 S Ryd( 3S) 0.01717 1.38118 4 N 1 S Ryd( 4S) 0.00053 3.95738 5 N 1 px Val( 2p) 0.70539 -0.22442 6 N 1 px Ryd( 3p) 0.01205 0.71429 7 N 1 py Val( 2p) 0.70539 -0.22442 8 N 1 py Ryd( 3p) 0.01205 0.71429 9 N 1 pz Val( 2p) 1.51390 -0.31595 10 N 1 pz Ryd( 3p) 0.00644 0.69134 11 N 1 dxy Ryd( 3d) 0.00425 2.30456 12 N 1 dxz Ryd( 3d) 0.00406 2.20992 13 N 1 dyz Ryd( 3d) 0.00406 2.20992 14 N 1 dx2y2 Ryd( 3d) 0.00425 2.30456 15 N 1 dz2 Ryd( 3d) 0.00280 2.29207 16 F 2 S Cor( 1S) 1.99994 -24.54769 17 F 2 S Val( 2S) 1.85528 -1.30076 18 F 2 S Ryd( 3S) 0.00245 1.67695 19 F 2 S Ryd( 4S) 0.00035 3.23298 20 F 2 px Val( 2p) 1.93213 -0.46106 21 F 2 px Ryd( 3p) 0.00024 1.26181 22 F 2 py Val( 2p) 1.49447 -0.45778 23 F 2 py Ryd( 3p) 0.00065 1.60047 24 F 2 pz Val( 2p) 1.91916 -0.45899 25 F 2 pz Ryd( 3p) 0.00094 1.28729 26 F 2 dxy Ryd( 3d) 0.00191 2.03090 27 F 2 dxz Ryd( 3d) 0.00015 1.90448 28 F 2 dyz Ryd( 3d) 0.00176 2.24044 29 F 2 dx2y2 Ryd( 3d) 0.00158 2.53278 30 F 2 dz2 Ryd( 3d) 0.00087 1.99641 31 F 3 S Cor( 1S) 1.99994 -24.54769 32 F 3 S Val( 2S) 1.85528 -1.30076 33 F 3 S Ryd( 3S) 0.00245 1.67695 34 F 3 S Ryd( 4S) 0.00035 3.23298 35 F 3 px Val( 2p) 1.60388 -0.45860 36 F 3 px Ryd( 3p) 0.00055 1.51580 37 F 3 py Val( 2p) 1.82271 -0.46024 38 F 3 py Ryd( 3p) 0.00034 1.34648 39 F 3 pz Val( 2p) 1.91916 -0.45899 40 F 3 pz Ryd( 3p) 0.00094 1.28729 41 F 3 dxy Ryd( 3d) 0.00166 2.40731 42 F 3 dxz Ryd( 3d) 0.00135 2.15645 43 F 3 dyz Ryd( 3d) 0.00055 1.98847 44 F 3 dx2y2 Ryd( 3d) 0.00183 2.15637 45 F 3 dz2 Ryd( 3d) 0.00087 1.99641 46 F 4 S Cor( 1S) 1.99994 -24.54769 47 F 4 S Val( 2S) 1.85528 -1.30076 48 F 4 S Ryd( 3S) 0.00245 1.67695 49 F 4 S Ryd( 4S) 0.00035 3.23298 50 F 4 px Val( 2p) 1.60388 -0.45860 51 F 4 px Ryd( 3p) 0.00055 1.51580 52 F 4 py Val( 2p) 1.82271 -0.46024 53 F 4 py Ryd( 3p) 0.00034 1.34648 54 F 4 pz Val( 2p) 1.91916 -0.45899 55 F 4 pz Ryd( 3p) 0.00094 1.28729 56 F 4 dxy Ryd( 3d) 0.00166 2.40731 57 F 4 dxz Ryd( 3d) 0.00135 2.15645 58 F 4 dyz Ryd( 3d) 0.00055 1.98847 59 F 4 dx2y2 Ryd( 3d) 0.00183 2.15637 60 F 4 dz2 Ryd( 3d) 0.00087 1.99641 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.63558 1.99995 4.29682 0.06764 6.36442 F 2 -0.21186 1.99994 7.20103 0.01089 9.21186 F 3 -0.21186 1.99994 7.20103 0.01089 9.21186 F 4 -0.21186 1.99994 7.20103 0.01089 9.21186 ======================================================================= * Total * 0.00000 7.99976 25.89992 0.10032 34.00000 Natural Population -------------------------------------------------------- Core 7.99976 ( 99.9970% of 8) Valence 25.89992 ( 99.6151% of 26) Natural Minimal Basis 33.89968 ( 99.7049% of 34) Natural Rydberg Basis 0.10032 ( 0.2951% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.37)2p( 2.92)3S( 0.02)3p( 0.03)3d( 0.02) F 2 [core]2S( 1.86)2p( 5.35)3d( 0.01) F 3 [core]2S( 1.86)2p( 5.35)3d( 0.01) F 4 [core]2S( 1.86)2p( 5.35)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 33.64428 0.35572 4 3 0 10 0 0 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 7.99976 ( 99.997% of 8) Valence Lewis 25.64452 ( 98.633% of 26) ================== ============================ Total Lewis 33.64428 ( 98.954% of 34) ----------------------------------------------------- Valence non-Lewis 0.29743 ( 0.875% of 34) Rydberg non-Lewis 0.05829 ( 0.171% of 34) ================== ============================ Total non-Lewis 0.35572 ( 1.046% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99220) BD ( 1) N 1 - F 2 ( 35.70%) 0.5975* N 1 s( 19.24%)p 4.18( 80.38%)d 0.02( 0.39%) 0.0000 0.4351 -0.0556 0.0020 0.0000 0.0000 0.8114 0.0668 -0.3754 -0.0036 0.0000 0.0000 -0.0498 -0.0370 -0.0015 ( 64.30%) 0.8018* F 2 s( 20.33%)p 3.91( 79.52%)d 0.01( 0.15%) 0.0000 0.4501 -0.0269 -0.0022 0.0000 0.0000 -0.8508 0.0108 0.2668 -0.0012 0.0000 0.0000 -0.0140 -0.0313 -0.0181 2. (1.99220) BD ( 1) N 1 - F 3 ( 35.70%) 0.5975* N 1 s( 19.24%)p 4.18( 80.38%)d 0.02( 0.39%) 0.0000 0.4351 -0.0556 0.0020 0.7027 0.0579 -0.4057 -0.0334 -0.3754 -0.0036 -0.0320 -0.0431 0.0249 0.0185 -0.0015 ( 64.30%) 0.8018* F 3 s( 20.33%)p 3.91( 79.52%)d 0.01( 0.15%) 0.0000 0.4501 -0.0269 -0.0022 -0.7368 0.0093 0.4254 -0.0054 0.2668 -0.0012 -0.0271 -0.0121 0.0070 0.0157 -0.0181 3. (1.99220) BD ( 1) N 1 - F 4 ( 35.70%) 0.5975* N 1 s( 19.24%)p 4.18( 80.38%)d 0.02( 0.39%) 0.0000 0.4351 -0.0556 0.0020 -0.7027 -0.0579 -0.4057 -0.0334 -0.3754 -0.0036 0.0320 0.0431 0.0249 0.0185 -0.0015 ( 64.30%) 0.8018* F 4 s( 20.33%)p 3.91( 79.52%)d 0.01( 0.15%) 0.0000 0.4501 -0.0269 -0.0022 0.7368 -0.0093 0.4254 -0.0054 0.2668 -0.0012 0.0271 0.0121 0.0070 0.0157 -0.0181 4. (1.99995) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99994) CR ( 1) F 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99994) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99994) CR ( 1) F 4 s(100.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99428) LP ( 1) N 1 s( 43.04%)p 1.32( 56.92%)d 0.00( 0.04%) 0.0000 0.6546 0.0434 -0.0004 0.0000 0.0000 0.0000 0.0000 0.7527 -0.0506 0.0000 0.0000 0.0000 0.0000 -0.0198 9. (1.99517) LP ( 1) F 2 s( 73.68%)p 0.36( 26.31%)d 0.00( 0.01%) -0.0001 0.8583 0.0100 -0.0002 0.0000 0.0000 0.3306 -0.0041 -0.3921 -0.0003 0.0000 0.0000 0.0074 0.0011 -0.0017 10. (1.96215) LP ( 2) F 2 s( 6.05%)p15.52( 93.88%)d 0.01( 0.07%) -0.0001 0.2458 -0.0068 0.0006 0.0000 0.0000 0.4060 0.0043 0.8798 0.0037 0.0000 0.0000 -0.0219 0.0098 0.0111 11. (1.93389) LP ( 3) F 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0291 0.0080 0.0000 0.0000 0.0000 12. (1.99517) LP ( 1) F 3 s( 73.68%)p 0.36( 26.31%)d 0.00( 0.01%) -0.0001 0.8583 0.0100 -0.0002 0.2863 -0.0036 -0.1653 0.0021 -0.3921 -0.0003 0.0009 0.0064 -0.0037 -0.0005 -0.0017 13. (1.96215) LP ( 2) F 3 s( 6.05%)p15.52( 93.88%)d 0.01( 0.07%) -0.0001 0.2458 -0.0068 0.0006 0.3516 0.0038 -0.2030 -0.0022 0.8798 0.0037 0.0085 -0.0189 0.0109 -0.0049 0.0111 14. (1.93389) LP ( 3) F 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.4998 0.0006 0.8656 0.0010 0.0000 0.0000 -0.0146 0.0040 0.0069 -0.0252 0.0000 15. (1.99517) LP ( 1) F 4 s( 73.68%)p 0.36( 26.31%)d 0.00( 0.01%) -0.0001 0.8583 0.0100 -0.0002 -0.2863 0.0036 -0.1653 0.0021 -0.3921 -0.0003 -0.0009 -0.0064 -0.0037 -0.0005 -0.0017 16. (1.96215) LP ( 2) F 4 s( 6.05%)p15.52( 93.88%)d 0.01( 0.07%) -0.0001 0.2458 -0.0068 0.0006 -0.3516 -0.0038 -0.2030 -0.0022 0.8798 0.0037 -0.0085 0.0189 0.0109 -0.0049 0.0111 17. (1.93389) LP ( 3) F 4 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 -0.4998 -0.0006 0.8656 0.0010 0.0000 0.0000 0.0146 -0.0040 0.0069 -0.0252 0.0000 18. (0.01255) RY*( 1) N 1 s( 0.00%)p 1.00( 84.10%)d 0.19( 15.90%) 0.0000 0.0000 0.0000 0.0000 -0.0992 0.9117 0.0000 0.0000 0.0000 0.0000 -0.3840 -0.1074 0.0000 0.0000 0.0000 19. (0.01255) RY*( 2) N 1 s( 0.00%)p 1.00( 84.10%)d 0.19( 15.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0992 0.9117 0.0000 0.0000 0.0000 0.0000 -0.1074 -0.3840 0.0000 20. (0.00914) RY*( 3) N 1 s( 79.72%)p 0.05( 3.93%)d 0.21( 16.34%) 0.0000 0.0527 0.8913 -0.0045 0.0000 0.0000 0.0000 0.0000 -0.0743 0.1839 0.0000 0.0000 0.0000 0.0000 0.4043 21. (0.00342) RY*( 4) N 1 s( 0.00%)p 1.00( 6.37%)d14.70( 93.63%) 0.0000 0.0000 0.0000 0.0000 -0.0219 0.2514 0.0000 0.0000 0.0000 0.0000 0.7675 -0.5893 0.0000 0.0000 0.0000 22. (0.00342) RY*( 5) N 1 s( 0.00%)p 1.00( 6.37%)d14.70( 93.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0219 0.2514 0.0000 0.0000 0.0000 0.0000 -0.5893 0.7675 0.0000 23. (0.00209) RY*( 6) N 1 s( 26.45%)p 1.78( 46.98%)d 1.00( 26.57%) 0.0000 0.0213 0.0944 0.5051 0.0000 0.0000 0.0000 0.0000 0.0088 0.6854 0.0000 0.0000 0.0000 0.0000 -0.5155 24. (0.00094) RY*( 7) N 1 s( 0.00%)p 1.00( 10.10%)d 8.90( 89.90%) 0.0000 0.0000 0.0000 0.0000 0.0464 0.3144 0.0000 0.0000 0.0000 0.0000 0.5114 0.7984 0.0000 0.0000 0.0000 25. (0.00094) RY*( 8) N 1 s( 0.00%)p 1.00( 10.10%)d 8.90( 89.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0464 0.3144 0.0000 0.0000 0.0000 0.0000 0.7984 0.5114 0.0000 26. (0.00000) RY*( 9) N 1 s( 30.12%)p 1.64( 49.35%)d 0.68( 20.53%) 27. (0.00000) RY*(10) N 1 s( 62.96%)p 0.01( 0.52%)d 0.58( 36.52%) 28. (0.00289) RY*( 1) F 2 s( 47.43%)p 0.74( 34.89%)d 0.37( 17.68%) 0.0000 0.0042 0.6866 -0.0529 0.0000 0.0000 -0.0207 -0.3799 0.0059 -0.4517 0.0000 0.0000 -0.3521 -0.0004 0.2299 29. (0.00080) RY*( 2) F 2 s( 50.44%)p 0.91( 45.98%)d 0.07( 3.58%) 0.0000 0.0002 0.2736 0.6554 0.0000 0.0000 -0.0056 -0.2664 0.0026 0.6236 0.0000 0.0000 -0.1010 -0.1557 -0.0368 30. (0.00031) RY*( 3) F 2 s( 0.00%)p 1.00( 40.84%)d 1.45( 59.16%) 0.0000 0.0000 0.0000 0.0000 0.0211 -0.6387 0.0000 0.0000 0.0000 0.0000 0.7475 0.1815 0.0000 0.0000 0.0000 31. (0.00022) RY*( 4) F 2 s( 0.00%)p 1.00( 51.19%)d 0.95( 48.81%) 0.0000 0.0000 0.0000 0.0000 0.0203 0.7152 0.0000 0.0000 0.0000 0.0000 0.6636 -0.2185 0.0000 0.0000 0.0000 32. (0.00011) RY*( 5) F 2 s( 8.40%)p 3.01( 25.27%)d 7.89( 66.32%) 0.0000 -0.0021 -0.1601 0.2416 0.0000 0.0000 0.0073 -0.3812 0.0053 -0.3277 0.0000 0.0000 -0.0190 0.2694 -0.7683 33. (0.00007) RY*( 6) F 2 s( 28.78%)p 0.13( 3.88%)d 2.34( 67.34%) 34. (0.00000) RY*( 7) F 2 s( 0.00%)p 1.00( 8.07%)d11.40( 91.93%) 35. (0.00000) RY*( 8) F 2 s( 23.62%)p 1.06( 25.01%)d 2.18( 51.37%) 36. (0.00001) RY*( 9) F 2 s( 24.50%)p 0.20( 4.99%)d 2.88( 70.51%) 37. (0.00001) RY*(10) F 2 s( 16.78%)p 3.59( 60.27%)d 1.37( 22.96%) 38. (0.00289) RY*( 1) F 3 s( 47.43%)p 0.74( 34.89%)d 0.37( 17.68%) 0.0000 0.0042 0.6866 -0.0529 -0.0180 -0.3290 0.0104 0.1900 0.0059 -0.4517 -0.0003 -0.3049 0.1761 0.0002 0.2299 39. (0.00080) RY*( 2) F 3 s( 50.44%)p 0.91( 45.98%)d 0.07( 3.58%) 0.0000 0.0002 0.2736 0.6554 -0.0048 -0.2307 0.0028 0.1332 0.0026 0.6236 -0.1348 -0.0874 0.0505 0.0778 -0.0368 40. (0.00031) RY*( 3) F 3 s( 0.00%)p 1.00( 40.84%)d 1.45( 59.16%) 0.0000 0.0000 0.0000 0.0000 -0.0105 0.3193 -0.0182 0.5531 0.0000 0.0000 -0.3737 -0.0908 -0.1572 -0.6473 0.0000 41. (0.00022) RY*( 4) F 3 s( 0.00%)p 1.00( 51.19%)d 0.95( 48.81%) 0.0000 0.0000 0.0000 0.0000 0.0101 0.3576 0.0176 0.6194 0.0000 0.0000 0.3318 -0.1093 -0.1892 0.5747 0.0000 42. (0.00011) RY*( 5) F 3 s( 8.40%)p 3.01( 25.27%)d 7.89( 66.32%) 0.0000 -0.0021 -0.1601 0.2416 0.0063 -0.3301 -0.0037 0.1906 0.0053 -0.3277 0.2333 -0.0165 0.0095 -0.1347 -0.7683 43. (0.00007) RY*( 6) F 3 s( 28.78%)p 0.13( 3.88%)d 2.34( 67.34%) 44. (0.00000) RY*( 7) F 3 s( 37.06%)p 0.61( 22.72%)d 1.09( 40.22%) 45. (0.00000) RY*( 8) F 3 s( 1.24%)p 7.87( 9.78%)d71.61( 88.98%) 46. (0.00001) RY*( 9) F 3 s( 19.89%)p 3.25( 64.68%)d 0.78( 15.43%) 47. (0.00001) RY*(10) F 3 s( 6.71%)p 0.17( 1.16%)d13.74( 92.14%) 48. (0.00289) RY*( 1) F 4 s( 47.43%)p 0.74( 34.89%)d 0.37( 17.68%) 0.0000 0.0042 0.6866 -0.0529 0.0180 0.3290 0.0104 0.1900 0.0059 -0.4517 0.0003 0.3049 0.1761 0.0002 0.2299 49. (0.00080) RY*( 2) F 4 s( 50.44%)p 0.91( 45.98%)d 0.07( 3.58%) 0.0000 0.0002 0.2736 0.6554 0.0048 0.2307 0.0028 0.1332 0.0026 0.6236 0.1348 0.0874 0.0505 0.0778 -0.0368 50. (0.00031) RY*( 3) F 4 s( 0.00%)p 1.00( 40.84%)d 1.45( 59.16%) 0.0000 0.0000 0.0000 0.0000 0.0105 -0.3193 -0.0182 0.5531 0.0000 0.0000 0.3737 0.0908 -0.1572 -0.6473 0.0000 51. (0.00022) RY*( 4) F 4 s( 0.00%)p 1.00( 51.19%)d 0.95( 48.81%) 0.0000 0.0000 0.0000 0.0000 -0.0101 -0.3576 0.0176 0.6194 0.0000 0.0000 -0.3318 0.1093 -0.1892 0.5747 0.0000 52. (0.00011) RY*( 5) F 4 s( 8.40%)p 3.01( 25.27%)d 7.89( 66.32%) 0.0000 -0.0021 -0.1601 0.2416 -0.0063 0.3301 -0.0037 0.1906 0.0053 -0.3277 -0.2333 0.0165 0.0095 -0.1347 -0.7683 53. (0.00007) RY*( 6) F 4 s( 28.78%)p 0.13( 3.88%)d 2.34( 67.34%) 54. (0.00000) RY*( 7) F 4 s( 37.06%)p 0.61( 22.72%)d 1.09( 40.22%) 55. (0.00000) RY*( 8) F 4 s( 1.24%)p 7.87( 9.78%)d71.61( 88.98%) 56. (0.00001) RY*( 9) F 4 s( 19.89%)p 3.25( 64.68%)d 0.78( 15.43%) 57. (0.00001) RY*(10) F 4 s( 6.71%)p 0.17( 1.16%)d13.74( 92.14%) 58. (0.09914) BD*( 1) N 1 - F 2 ( 64.30%) 0.8018* N 1 s( 19.24%)p 4.18( 80.38%)d 0.02( 0.39%) 0.0000 0.4351 -0.0556 0.0020 0.0000 0.0000 0.8114 0.0668 -0.3754 -0.0036 0.0000 0.0000 -0.0498 -0.0370 -0.0015 ( 35.70%) -0.5975* F 2 s( 20.33%)p 3.91( 79.52%)d 0.01( 0.15%) 0.0000 0.4501 -0.0269 -0.0022 0.0000 0.0000 -0.8508 0.0108 0.2668 -0.0012 0.0000 0.0000 -0.0140 -0.0313 -0.0181 59. (0.09914) BD*( 1) N 1 - F 3 ( 64.30%) 0.8018* N 1 s( 19.24%)p 4.18( 80.38%)d 0.02( 0.39%) 0.0000 0.4351 -0.0556 0.0020 0.7027 0.0579 -0.4057 -0.0334 -0.3754 -0.0036 -0.0320 -0.0431 0.0249 0.0185 -0.0015 ( 35.70%) -0.5975* F 3 s( 20.33%)p 3.91( 79.52%)d 0.01( 0.15%) 0.0000 0.4501 -0.0269 -0.0022 -0.7368 0.0093 0.4254 -0.0054 0.2668 -0.0012 -0.0271 -0.0121 0.0070 0.0157 -0.0181 60. (0.09914) BD*( 1) N 1 - F 4 ( 64.30%) 0.8018* N 1 s( 19.24%)p 4.18( 80.38%)d 0.02( 0.39%) 0.0000 0.4351 -0.0556 0.0020 -0.7027 -0.0579 -0.4057 -0.0334 -0.3754 -0.0036 0.0320 0.0431 0.0249 0.0185 -0.0015 ( 35.70%) -0.5975* F 4 s( 20.33%)p 3.91( 79.52%)d 0.01( 0.15%) 0.0000 0.4501 -0.0269 -0.0022 0.7368 -0.0093 0.4254 -0.0054 0.2668 -0.0012 0.0271 0.0121 0.0070 0.0157 -0.0181 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - F 2 109.5 90.0 113.3 90.0 3.9 72.5 270.0 1.9 2. BD ( 1) N 1 - F 3 109.5 330.0 113.3 330.0 3.9 72.5 150.0 1.9 3. BD ( 1) N 1 - F 4 109.5 210.0 113.3 210.0 3.9 72.5 30.0 1.9 8. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 9. LP ( 1) F 2 -- -- 140.2 90.0 -- -- -- -- 10. LP ( 2) F 2 -- -- 24.9 90.0 -- -- -- -- 11. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 12. LP ( 1) F 3 -- -- 140.2 330.0 -- -- -- -- 13. LP ( 2) F 3 -- -- 24.9 330.0 -- -- -- -- 14. LP ( 3) F 3 -- -- 90.0 60.0 -- -- -- -- 15. LP ( 1) F 4 -- -- 140.2 210.0 -- -- -- -- 16. LP ( 2) F 4 -- -- 24.9 210.0 -- -- -- -- 17. LP ( 3) F 4 -- -- 90.0 120.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - F 2 / 19. RY*( 2) N 1 0.69 2.05 0.034 1. BD ( 1) N 1 - F 2 / 59. BD*( 1) N 1 - F 3 1.63 1.25 0.041 1. BD ( 1) N 1 - F 2 / 60. BD*( 1) N 1 - F 4 1.63 1.25 0.041 2. BD ( 1) N 1 - F 3 / 18. RY*( 1) N 1 0.52 2.05 0.029 2. BD ( 1) N 1 - F 3 / 58. BD*( 1) N 1 - F 2 1.63 1.25 0.041 2. BD ( 1) N 1 - F 3 / 60. BD*( 1) N 1 - F 4 1.63 1.25 0.041 3. BD ( 1) N 1 - F 4 / 18. RY*( 1) N 1 0.52 2.05 0.029 3. BD ( 1) N 1 - F 4 / 58. BD*( 1) N 1 - F 2 1.63 1.25 0.041 3. BD ( 1) N 1 - F 4 / 59. BD*( 1) N 1 - F 3 1.63 1.25 0.041 5. CR ( 1) F 2 / 19. RY*( 2) N 1 1.96 25.52 0.200 6. CR ( 1) F 3 / 18. RY*( 1) N 1 1.47 25.52 0.173 7. CR ( 1) F 4 / 18. RY*( 1) N 1 1.47 25.52 0.173 8. LP ( 1) N 1 / 20. RY*( 3) N 1 0.61 1.76 0.029 8. LP ( 1) N 1 / 28. RY*( 1) F 2 2.70 2.34 0.071 8. LP ( 1) N 1 / 38. RY*( 1) F 3 2.70 2.34 0.071 8. LP ( 1) N 1 / 48. RY*( 1) F 4 2.70 2.34 0.071 9. LP ( 1) F 2 / 19. RY*( 2) N 1 3.62 2.07 0.077 9. LP ( 1) F 2 / 20. RY*( 3) N 1 1.25 2.38 0.049 9. LP ( 1) F 2 / 23. RY*( 6) N 1 0.79 3.03 0.044 10. LP ( 2) F 2 / 20. RY*( 3) N 1 0.64 1.80 0.031 10. LP ( 2) F 2 / 22. RY*( 5) N 1 1.62 2.57 0.058 10. LP ( 2) F 2 / 59. BD*( 1) N 1 - F 3 4.99 0.69 0.053 10. LP ( 2) F 2 / 60. BD*( 1) N 1 - F 4 4.99 0.69 0.053 11. LP ( 3) F 2 / 18. RY*( 1) N 1 1.62 1.44 0.044 11. LP ( 3) F 2 / 21. RY*( 4) N 1 1.75 2.52 0.060 11. LP ( 3) F 2 / 59. BD*( 1) N 1 - F 3 11.78 0.64 0.078 11. LP ( 3) F 2 / 60. BD*( 1) N 1 - F 4 11.78 0.64 0.078 12. LP ( 1) F 3 / 18. RY*( 1) N 1 2.71 2.07 0.067 12. LP ( 1) F 3 / 19. RY*( 2) N 1 0.90 2.07 0.039 12. LP ( 1) F 3 / 20. RY*( 3) N 1 1.25 2.38 0.049 12. LP ( 1) F 3 / 23. RY*( 6) N 1 0.79 3.03 0.044 13. LP ( 2) F 3 / 20. RY*( 3) N 1 0.64 1.80 0.031 13. LP ( 2) F 3 / 21. RY*( 4) N 1 1.21 2.57 0.050 13. LP ( 2) F 3 / 58. BD*( 1) N 1 - F 2 4.99 0.69 0.053 13. LP ( 2) F 3 / 60. BD*( 1) N 1 - F 4 4.99 0.69 0.053 14. LP ( 3) F 3 / 19. RY*( 2) N 1 1.21 1.44 0.038 14. LP ( 3) F 3 / 22. RY*( 5) N 1 1.31 2.52 0.052 14. LP ( 3) F 3 / 58. BD*( 1) N 1 - F 2 11.78 0.64 0.078 14. LP ( 3) F 3 / 60. BD*( 1) N 1 - F 4 11.78 0.64 0.078 15. LP ( 1) F 4 / 18. RY*( 1) N 1 2.71 2.07 0.067 15. LP ( 1) F 4 / 19. RY*( 2) N 1 0.90 2.07 0.039 15. LP ( 1) F 4 / 20. RY*( 3) N 1 1.25 2.38 0.049 15. LP ( 1) F 4 / 23. RY*( 6) N 1 0.79 3.03 0.044 16. LP ( 2) F 4 / 20. RY*( 3) N 1 0.64 1.80 0.031 16. LP ( 2) F 4 / 21. RY*( 4) N 1 1.21 2.57 0.050 16. LP ( 2) F 4 / 58. BD*( 1) N 1 - F 2 4.99 0.69 0.053 16. LP ( 2) F 4 / 59. BD*( 1) N 1 - F 3 4.99 0.69 0.053 17. LP ( 3) F 4 / 19. RY*( 2) N 1 1.21 1.44 0.038 17. LP ( 3) F 4 / 22. RY*( 5) N 1 1.31 2.52 0.052 17. LP ( 3) F 4 / 58. BD*( 1) N 1 - F 2 11.78 0.64 0.078 17. LP ( 3) F 4 / 59. BD*( 1) N 1 - F 3 11.78 0.64 0.078 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3N) 1. BD ( 1) N 1 - F 2 1.99220 -1.07347 59(g),60(g),19(g) 2. BD ( 1) N 1 - F 3 1.99220 -1.07347 58(g),60(g),18(g) 3. BD ( 1) N 1 - F 4 1.99220 -1.07347 58(g),59(g),18(g) 4. CR ( 1) N 1 1.99995 -14.50167 5. CR ( 1) F 2 1.99994 -24.54826 19(v) 6. CR ( 1) F 3 1.99994 -24.54826 18(v) 7. CR ( 1) F 4 1.99994 -24.54826 18(v) 8. LP ( 1) N 1 1.99428 -0.47656 28(v),38(v),48(v),20(g) 9. LP ( 1) F 2 1.99517 -1.09573 19(v),20(v),23(v) 10. LP ( 2) F 2 1.96215 -0.50954 59(v),60(v),22(v),20(v) 11. LP ( 3) F 2 1.93389 -0.46184 59(v),60(v),21(v),18(v) 12. LP ( 1) F 3 1.99517 -1.09573 18(v),20(v),19(v),23(v) 13. LP ( 2) F 3 1.96215 -0.50954 58(v),60(v),21(v),20(v) 14. LP ( 3) F 3 1.93389 -0.46184 58(v),60(v),22(v),19(v) 15. LP ( 1) F 4 1.99517 -1.09573 18(v),20(v),19(v),23(v) 16. LP ( 2) F 4 1.96215 -0.50954 58(v),59(v),21(v),20(v) 17. LP ( 3) F 4 1.93389 -0.46184 58(v),59(v),22(v),19(v) 18. RY*( 1) N 1 0.01255 0.97497 19. RY*( 2) N 1 0.01255 0.97497 20. RY*( 3) N 1 0.00914 1.28746 21. RY*( 4) N 1 0.00342 2.05785 22. RY*( 5) N 1 0.00342 2.05785 23. RY*( 6) N 1 0.00209 1.93103 24. RY*( 7) N 1 0.00094 2.17174 25. RY*( 8) N 1 0.00094 2.17174 26. RY*( 9) N 1 0.00000 1.62939 27. RY*( 10) N 1 0.00000 3.45986 28. RY*( 1) F 2 0.00289 1.86230 29. RY*( 2) F 2 0.00080 2.00557 30. RY*( 3) F 2 0.00031 1.75856 31. RY*( 4) F 2 0.00022 1.56228 32. RY*( 5) F 2 0.00011 1.73847 33. RY*( 6) F 2 0.00007 2.04321 34. RY*( 7) F 2 0.00000 1.87713 35. RY*( 8) F 2 0.00000 2.29520 36. RY*( 9) F 2 0.00001 3.19192 37. RY*( 10) F 2 0.00001 1.42594 38. RY*( 1) F 3 0.00289 1.86230 39. RY*( 2) F 3 0.00080 2.00557 40. RY*( 3) F 3 0.00031 1.75856 41. RY*( 4) F 3 0.00022 1.56228 42. RY*( 5) F 3 0.00011 1.73847 43. RY*( 6) F 3 0.00007 2.04321 44. RY*( 7) F 3 0.00000 2.75194 45. RY*( 8) F 3 0.00000 1.88718 46. RY*( 9) F 3 0.00001 1.54222 47. RY*( 10) F 3 0.00001 2.60886 48. RY*( 1) F 4 0.00289 1.86230 49. RY*( 2) F 4 0.00080 2.00557 50. RY*( 3) F 4 0.00031 1.75856 51. RY*( 4) F 4 0.00022 1.56228 52. RY*( 5) F 4 0.00011 1.73847 53. RY*( 6) F 4 0.00007 2.04321 54. RY*( 7) F 4 0.00000 2.75194 55. RY*( 8) F 4 0.00000 1.88718 56. RY*( 9) F 4 0.00001 1.54222 57. RY*( 10) F 4 0.00001 2.60886 58. BD*( 1) N 1 - F 2 0.09914 0.17826 59. BD*( 1) N 1 - F 3 0.09914 0.17826 60. BD*( 1) N 1 - F 4 0.09914 0.17826 ------------------------------- Total Lewis 33.64428 ( 98.9538%) Valence non-Lewis 0.29743 ( 0.8748%) Rydberg non-Lewis 0.05829 ( 0.1714%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.185739399 2 9 0.000000000 0.077520093 0.061913133 3 9 -0.067134370 -0.038760047 0.061913133 4 9 0.067134370 -0.038760047 0.061913133 ------------------------------------------------------------------- Cartesian Forces: Max 0.185739399 RMS 0.073045036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093724357 RMS 0.069176398 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.73068 R2 0.00000 0.73068 R3 0.00000 0.00000 0.73068 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.02618 ITU= 0 Eigenvalues --- 0.09504 0.25000 0.25000 0.73068 0.73068 Eigenvalues --- 0.73068 RFO step: Lambda=-7.01181825D-02 EMin= 9.50443979D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.867 Iteration 1 RMS(Cart)= 0.09727323 RMS(Int)= 0.04690892 Iteration 2 RMS(Cart)= 0.04202474 RMS(Int)= 0.01881957 Iteration 3 RMS(Cart)= 0.00197692 RMS(Int)= 0.01873144 Iteration 4 RMS(Cart)= 0.00008931 RMS(Int)= 0.01873132 Iteration 5 RMS(Cart)= 0.00000385 RMS(Int)= 0.01873132 Iteration 6 RMS(Cart)= 0.00000017 RMS(Int)= 0.01873132 ClnCor: largest displacement from symmetrization is 2.12D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41885 0.09372 0.00000 0.10143 0.10730 2.52615 R2 2.41885 0.09372 0.00000 0.10143 0.10730 2.52615 R3 2.41885 0.09372 0.00000 0.10143 0.10730 2.52615 A1 1.91063 -0.00605 0.00000 -0.09838 -0.15148 1.75915 A2 1.91063 -0.04237 0.00000 -0.15571 -0.15148 1.75915 A3 1.91063 -0.04237 0.00000 -0.15571 -0.15148 1.75915 D1 2.09440 -0.05931 0.00000 -0.31120 -0.29113 1.80327 Item Value Threshold Converged? Maximum Force 0.093724 0.000450 NO RMS Force 0.069176 0.000300 NO Maximum Displacement 0.260822 0.001800 NO RMS Displacement 0.115698 0.001200 NO Predicted change in Energy=-3.885690D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.476844 2 9 0 0.000000 1.189280 0.133557 3 9 0 -1.029947 -0.594640 0.133557 4 9 0 1.029947 -0.594640 0.133557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 F 1.336779 0.000000 3 F 1.336779 2.059894 0.000000 4 F 1.336779 2.059894 2.059894 0.000000 Stoichiometry F3N Framework group C3V[C3(N),3SGV(F)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.484730 2 9 0 0.000000 1.189280 -0.125671 3 9 0 1.029947 -0.594640 -0.125671 4 9 0 -1.029947 -0.594640 -0.125671 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3581008 11.3581008 6.2691751 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 23 symmetry adapted basis functions of A" symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.2431120169 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.69D-03 NBF= 37 23 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 37 23 Initial guess from the checkpoint file: "C:\Users\zl11218\OneDrive - Imperial College London\1styearlab\NF3\NF3_opti01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 2.12D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2593745. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -354.065199739 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.031244238 2 9 0.000000000 0.043939649 0.010414746 3 9 -0.038052852 -0.021969824 0.010414746 4 9 0.038052852 -0.021969825 0.010414746 ------------------------------------------------------------------- Cartesian Forces: Max 0.043939649 RMS 0.024313373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043846997 RMS 0.030954384 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.27D-02 DEPred=-3.89D-02 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 4.34D-01 DXNew= 5.0454D-01 1.3012D+00 Trust test= 8.40D-01 RLast= 4.34D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.63598 R2 -0.09470 0.63598 R3 -0.09470 -0.09470 0.63598 A1 0.05603 0.05603 0.05603 0.22043 A2 0.01425 0.01425 0.01425 -0.01940 0.28144 A3 0.01425 0.01425 0.01425 -0.01940 0.03144 D1 -0.05073 -0.05073 -0.05073 0.00914 0.07154 A3 D1 A3 0.28144 D1 0.07154 0.12063 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.16781 0.25000 0.35443 0.44683 0.73068 Eigenvalues --- 0.73068 RFO step: Lambda=-1.48293149D-02 EMin= 1.67806308D-01 Quartic linear search produced a step of 0.05284. Iteration 1 RMS(Cart)= 0.08001296 RMS(Int)= 0.00220210 Iteration 2 RMS(Cart)= 0.00123846 RMS(Int)= 0.00175530 Iteration 3 RMS(Cart)= 0.00000722 RMS(Int)= 0.00175529 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00175529 ClnCor: largest displacement from symmetrization is 1.12D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52615 0.04385 0.00567 0.08840 0.09126 2.61740 R2 2.52615 0.04385 0.00567 0.08840 0.09126 2.61740 R3 2.52615 0.04385 0.00567 0.08840 0.09126 2.61740 A1 1.75915 0.00609 -0.00800 0.04105 0.03842 1.79758 A2 1.75915 0.01832 -0.00800 0.05338 0.03842 1.79758 A3 1.75915 0.01832 -0.00800 0.05338 0.03842 1.79758 D1 1.80327 0.01520 -0.01538 0.06868 0.06182 1.86509 Item Value Threshold Converged? Maximum Force 0.043847 0.000450 NO RMS Force 0.030954 0.000300 NO Maximum Displacement 0.117771 0.001800 NO RMS Displacement 0.077830 0.001200 NO Predicted change in Energy=-7.816877D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.463546 2 9 0 0.000000 1.251602 0.129675 3 9 0 -1.083919 -0.625801 0.129675 4 9 0 1.083919 -0.625801 0.129675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 F 1.385070 0.000000 3 F 1.385070 2.167838 0.000000 4 F 1.385070 2.167838 2.167838 0.000000 Stoichiometry F3N Framework group C3V[C3(N),3SGV(F)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.471087 2 9 0 0.000000 1.251602 -0.122134 3 9 0 1.083919 -0.625801 -0.122134 4 9 0 -1.083919 -0.625801 -0.122134 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3992511 10.3992511 5.6603890 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 23 symmetry adapted basis functions of A" symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5261601109 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 2.19D-03 NBF= 37 23 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 37 23 Initial guess from the checkpoint file: "C:\Users\zl11218\OneDrive - Imperial College London\1styearlab\NF3\NF3_opti01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 2.12D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2593745. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -354.070951688 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.011343503 2 9 0.000000000 -0.004521553 0.003781168 3 9 0.003915780 0.002260777 0.003781168 4 9 -0.003915780 0.002260777 0.003781168 ------------------------------------------------------------------- Cartesian Forces: Max 0.011343503 RMS 0.004405490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009114317 RMS 0.006137222 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.75D-03 DEPred=-7.82D-03 R= 7.36D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 8.4853D-01 5.4691D-01 Trust test= 7.36D-01 RLast= 1.82D-01 DXMaxT set to 5.47D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.63893 R2 -0.09175 0.63893 R3 -0.09175 -0.09175 0.63893 A1 0.00364 0.00364 0.00364 0.19837 A2 0.03554 0.03554 0.03554 -0.02348 0.29417 A3 0.03554 0.03554 0.03554 -0.02348 0.04417 D1 0.03042 0.03042 0.03042 0.03095 0.09074 A3 D1 A3 0.29417 D1 0.09074 0.11665 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.16949 0.25000 0.32278 0.53134 0.73068 Eigenvalues --- 0.73068 RFO step: Lambda=-4.40483105D-04 EMin= 1.69485260D-01 Quartic linear search produced a step of -0.14426. Iteration 1 RMS(Cart)= 0.01876420 RMS(Int)= 0.00029566 Iteration 2 RMS(Cart)= 0.00026204 RMS(Int)= 0.00012285 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012285 ClnCor: largest displacement from symmetrization is 8.88D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61740 -0.00247 -0.01316 0.01099 -0.00195 2.61545 R2 2.61740 -0.00247 -0.01316 0.01099 -0.00195 2.61545 R3 2.61740 -0.00247 -0.01316 0.01099 -0.00195 2.61545 A1 1.79758 -0.00264 -0.00554 -0.01385 -0.02031 1.77727 A2 1.79758 -0.00911 -0.00554 -0.01518 -0.02031 1.77727 A3 1.79758 -0.00911 -0.00554 -0.01518 -0.02031 1.77727 D1 1.86509 -0.00850 -0.00892 -0.02430 -0.03346 1.83162 Item Value Threshold Converged? Maximum Force 0.009114 0.000450 NO RMS Force 0.006137 0.000300 NO Maximum Displacement 0.029180 0.001800 NO RMS Displacement 0.018709 0.001200 NO Predicted change in Energy=-3.345948D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.478987 2 9 0 0.000000 1.240504 0.134782 3 9 0 -1.074308 -0.620252 0.134782 4 9 0 1.074308 -0.620252 0.134782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 F 1.384038 0.000000 3 F 1.384038 2.148616 0.000000 4 F 1.384038 2.148616 2.148616 0.000000 Stoichiometry F3N Framework group C3V[C3(N),3SGV(F)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.487404 2 9 0 0.000000 1.240504 -0.126364 3 9 0 1.074308 -0.620252 -0.126364 4 9 0 -1.074308 -0.620252 -0.126364 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5094071 10.5094071 5.7621225 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 23 symmetry adapted basis functions of A" symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1106623999 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 2.10D-03 NBF= 37 23 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 37 23 Initial guess from the checkpoint file: "C:\Users\zl11218\OneDrive - Imperial College London\1styearlab\NF3\NF3_opti01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 2.12D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2593745. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -354.071310579 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000307541 2 9 0.000000000 0.000006288 -0.000102514 3 9 -0.000005446 -0.000003144 -0.000102514 4 9 0.000005446 -0.000003144 -0.000102514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307541 RMS 0.000102562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164054 RMS 0.000108144 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.59D-04 DEPred=-3.35D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.87D-02 DXNew= 9.1979D-01 1.4599D-01 Trust test= 1.07D+00 RLast= 4.87D-02 DXMaxT set to 5.47D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.63500 R2 -0.09568 0.63500 R3 -0.09568 -0.09568 0.63500 A1 0.00905 0.00905 0.00905 0.18502 A2 0.02483 0.02483 0.02483 -0.04136 0.29156 A3 0.02483 0.02483 0.02483 -0.04136 0.04156 D1 0.01104 0.01104 0.01104 0.01680 0.09588 A3 D1 A3 0.29156 D1 0.09588 0.12989 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.16151 0.25000 0.35423 0.48837 0.73068 Eigenvalues --- 0.73068 RFO step: Lambda=-4.55568941D-08 EMin= 1.61510741D-01 Quartic linear search produced a step of -0.01623. Iteration 1 RMS(Cart)= 0.00029357 RMS(Int)= 0.00000365 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000365 ClnCor: largest displacement from symmetrization is 3.03D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61545 -0.00004 0.00003 -0.00019 -0.00016 2.61529 R2 2.61545 -0.00004 0.00003 -0.00019 -0.00016 2.61529 R3 2.61545 -0.00004 0.00003 -0.00019 -0.00016 2.61529 A1 1.77727 0.00005 0.00033 0.00001 0.00037 1.77764 A2 1.77727 0.00016 0.00033 0.00005 0.00037 1.77764 A3 1.77727 0.00016 0.00033 0.00005 0.00037 1.77764 D1 1.83162 0.00014 0.00054 0.00004 0.00059 1.83222 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.000588 0.001800 YES RMS Displacement 0.000289 0.001200 YES Predicted change in Energy=-1.256423D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.384 -DE/DX = 0.0 ! ! R2 R(1,3) 1.384 -DE/DX = 0.0 ! ! R3 R(1,4) 1.384 -DE/DX = 0.0 ! ! A1 A(2,1,3) 101.8302 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 101.8302 -DE/DX = 0.0002 ! ! A3 A(3,1,4) 101.8302 -DE/DX = 0.0002 ! ! D1 D(2,1,4,3) 104.9443 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.478987 2 9 0 0.000000 1.240504 0.134782 3 9 0 -1.074308 -0.620252 0.134782 4 9 0 1.074308 -0.620252 0.134782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 F 1.384038 0.000000 3 F 1.384038 2.148616 0.000000 4 F 1.384038 2.148616 2.148616 0.000000 Stoichiometry F3N Framework group C3V[C3(N),3SGV(F)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.487404 2 9 0 0.000000 1.240504 -0.126364 3 9 0 1.074308 -0.620252 -0.126364 4 9 0 -1.074308 -0.620252 -0.126364 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5094071 10.5094071 5.7621225 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.76570 -24.76570 -24.76570 -14.62712 -1.35870 Alpha occ. eigenvalues -- -1.23341 -1.23341 -0.81874 -0.61981 -0.61981 Alpha occ. eigenvalues -- -0.57102 -0.47939 -0.47939 -0.43590 -0.43590 Alpha occ. eigenvalues -- -0.42224 -0.35162 Alpha virt. eigenvalues -- 0.01947 0.01947 0.02263 0.58304 0.58304 Alpha virt. eigenvalues -- 0.61677 0.66985 1.01703 1.01703 1.04369 Alpha virt. eigenvalues -- 1.04369 1.05568 1.22726 1.30397 1.31077 Alpha virt. eigenvalues -- 1.31077 1.35993 1.35993 1.41545 1.53141 Alpha virt. eigenvalues -- 1.53141 1.75688 1.81602 1.82057 1.82057 Alpha virt. eigenvalues -- 1.84352 1.84352 2.07303 2.07303 2.08603 Alpha virt. eigenvalues -- 2.10618 2.10618 2.12815 2.57290 2.57290 Alpha virt. eigenvalues -- 2.61044 2.94707 2.94707 2.99518 3.54759 Alpha virt. eigenvalues -- 3.96271 3.96271 5.04382 Molecular Orbital Coefficients: 1 2 3 4 5 (E)--O (E)--O (A1)--O (A1)--O (A1)--O Eigenvalues -- -24.76570 -24.76570 -24.76570 -14.62712 -1.35870 1 1 N 1S 0.00000 0.00000 -0.00009 0.99312 -0.10494 2 2S 0.00000 0.00000 -0.00034 0.03360 0.24422 3 2PX 0.00000 0.00051 0.00000 0.00000 0.00000 4 2PY 0.00051 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.00043 -0.00243 -0.09738 6 3S 0.00000 0.00000 0.00194 0.00190 0.06202 7 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 8 3PY -0.00003 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.00139 0.00124 0.01089 10 4XX -0.00024 0.00000 0.00040 -0.00738 0.00266 11 4YY 0.00024 0.00000 0.00040 -0.00738 0.00266 12 4ZZ 0.00000 0.00000 0.00017 -0.00747 0.00092 13 4XY 0.00000 -0.00028 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00035 0.00000 0.00000 0.00000 15 4YZ -0.00035 0.00000 0.00000 0.00000 0.00000 16 2 F 1S 0.81082 0.00000 0.57344 -0.00002 -0.11105 17 2S 0.01613 0.00000 0.01210 0.00017 0.24487 18 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 19 2PY -0.00051 0.00000 -0.00043 -0.00018 -0.06842 20 2PZ 0.00025 0.00000 0.00017 0.00012 0.02532 21 3S 0.01180 0.00000 0.00599 0.00006 0.23333 22 3PX 0.00000 -0.00015 0.00000 0.00000 0.00000 23 3PY 0.00020 0.00000 0.00100 -0.00005 -0.04893 24 3PZ -0.00019 0.00000 -0.00018 -0.00016 0.01585 25 4XX -0.00639 0.00000 -0.00412 0.00011 0.00058 26 4YY -0.00661 0.00000 -0.00453 -0.00015 0.02187 27 4ZZ -0.00650 0.00000 -0.00412 0.00006 0.00320 28 4XY 0.00000 0.00011 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 30 4YZ 0.00015 0.00000 0.00012 0.00014 -0.00942 31 3 F 1S -0.40541 0.70219 0.57344 -0.00002 -0.11105 32 2S -0.00807 0.01397 0.01210 0.00017 0.24487 33 2PX 0.00023 -0.00038 -0.00038 -0.00015 -0.05925 34 2PY -0.00012 0.00023 0.00022 0.00009 0.03421 35 2PZ -0.00013 0.00022 0.00017 0.00012 0.02532 36 3S -0.00590 0.01022 0.00599 0.00006 0.23333 37 3PX -0.00015 0.00011 0.00086 -0.00004 -0.04237 38 3PY -0.00007 -0.00015 -0.00050 0.00003 0.02446 39 3PZ 0.00010 -0.00017 -0.00018 -0.00016 0.01585 40 4XX 0.00335 -0.00564 -0.00443 -0.00008 0.01655 41 4YY 0.00315 -0.00562 -0.00422 0.00005 0.00590 42 4ZZ 0.00325 -0.00562 -0.00412 0.00006 0.00320 43 4XY -0.00001 0.00012 0.00021 0.00013 -0.01065 44 4XZ -0.00006 0.00012 0.00011 0.00012 -0.00816 45 4YZ 0.00005 -0.00006 -0.00006 -0.00007 0.00471 46 4 F 1S -0.40541 -0.70219 0.57344 -0.00002 -0.11105 47 2S -0.00807 -0.01397 0.01210 0.00017 0.24487 48 2PX -0.00023 -0.00038 0.00038 0.00015 0.05925 49 2PY -0.00012 -0.00023 0.00022 0.00009 0.03421 50 2PZ -0.00013 -0.00022 0.00017 0.00012 0.02532 51 3S -0.00590 -0.01022 0.00599 0.00006 0.23333 52 3PX 0.00015 0.00011 -0.00086 0.00004 0.04237 53 3PY -0.00007 0.00015 -0.00050 0.00003 0.02446 54 3PZ 0.00010 0.00017 -0.00018 -0.00016 0.01585 55 4XX 0.00335 0.00564 -0.00443 -0.00008 0.01655 56 4YY 0.00315 0.00562 -0.00422 0.00005 0.00590 57 4ZZ 0.00325 0.00562 -0.00412 0.00006 0.00320 58 4XY 0.00001 0.00012 -0.00021 -0.00013 0.01065 59 4XZ 0.00006 0.00012 -0.00011 -0.00012 0.00816 60 4YZ 0.00005 0.00006 -0.00006 -0.00007 0.00471 6 7 8 9 10 (E)--O (E)--O (A1)--O (E)--O (E)--O Eigenvalues -- -1.23341 -1.23341 -0.81874 -0.61981 -0.61981 1 1 N 1S 0.00000 0.00000 -0.16417 0.00000 0.00000 2 2S 0.00000 0.00000 0.41016 0.00000 0.00000 3 2PX 0.00000 0.13856 0.00000 0.00000 0.38356 4 2PY 0.13856 0.00000 0.00000 0.38356 0.00000 5 2PZ 0.00000 0.00000 -0.06350 0.00000 0.00000 6 3S 0.00000 0.00000 0.33795 0.00000 0.00000 7 3PX 0.00000 0.02020 0.00000 0.00000 0.13818 8 3PY 0.02020 0.00000 0.00000 0.13818 0.00000 9 3PZ 0.00000 0.00000 -0.01751 0.00000 0.00000 10 4XX -0.01349 0.00000 -0.00263 -0.00649 0.00000 11 4YY 0.01349 0.00000 -0.00263 0.00649 0.00000 12 4ZZ 0.00000 0.00000 -0.00323 0.00000 0.00000 13 4XY 0.00000 -0.01557 0.00000 0.00000 -0.00750 14 4XZ 0.00000 -0.02124 0.00000 0.00000 -0.03115 15 4YZ -0.02124 0.00000 0.00000 -0.03115 0.00000 16 2 F 1S -0.18774 0.00000 0.08343 0.05560 0.00000 17 2S 0.42652 0.00000 -0.17005 -0.10647 0.00000 18 2PX 0.00000 0.01401 0.00000 0.00000 0.18236 19 2PY -0.05703 0.00000 -0.16939 -0.32366 0.00000 20 2PZ 0.03196 0.00000 0.07999 0.21109 0.00000 21 3S 0.39360 0.00000 -0.28485 -0.22321 0.00000 22 3PX 0.00000 0.00793 0.00000 0.00000 0.11345 23 3PY -0.03362 0.00000 -0.08611 -0.19126 0.00000 24 3PZ 0.01764 0.00000 0.04482 0.12152 0.00000 25 4XX 0.00659 0.00000 0.00214 0.00329 0.00000 26 4YY 0.02031 0.00000 0.02201 0.01865 0.00000 27 4ZZ 0.00950 0.00000 0.00735 0.00855 0.00000 28 4XY 0.00000 -0.00236 0.00000 0.00000 -0.01240 29 4XZ 0.00000 0.00094 0.00000 0.00000 0.00644 30 4YZ -0.00823 0.00000 -0.01091 -0.01339 0.00000 31 3 F 1S 0.09387 -0.16259 0.08343 -0.02780 0.04815 32 2S -0.21326 0.36938 -0.17005 0.05324 -0.09221 33 2PX 0.03076 -0.03927 -0.14669 0.21911 -0.19715 34 2PY -0.00375 0.03076 0.08469 0.05586 0.21911 35 2PZ -0.01598 0.02768 0.07999 -0.10555 0.18281 36 3S -0.19680 0.34087 -0.28485 0.11160 -0.19330 37 3PX 0.01799 -0.02323 -0.07457 0.13195 -0.11508 38 3PY -0.00246 0.01799 0.04306 0.03728 0.13195 39 3PZ -0.00882 0.01528 0.04482 -0.06076 0.10524 40 4XX -0.00997 0.01374 0.01704 -0.01546 0.00817 41 4YY -0.00348 0.00956 0.00711 0.00449 0.01082 42 4ZZ -0.00475 0.00823 0.00735 -0.00427 0.00740 43 4XY 0.00241 -0.00653 -0.00993 -0.00153 -0.00975 44 4XZ 0.00397 -0.00594 -0.00945 0.00859 -0.00843 45 4YZ -0.00135 0.00397 0.00546 0.00148 0.00859 46 4 F 1S 0.09387 0.16259 0.08343 -0.02780 -0.04815 47 2S -0.21326 -0.36938 -0.17005 0.05324 0.09221 48 2PX -0.03076 -0.03927 0.14669 -0.21911 -0.19715 49 2PY -0.00375 -0.03076 0.08469 0.05586 -0.21911 50 2PZ -0.01598 -0.02768 0.07999 -0.10555 -0.18281 51 3S -0.19680 -0.34087 -0.28485 0.11160 0.19330 52 3PX -0.01799 -0.02323 0.07457 -0.13195 -0.11508 53 3PY -0.00246 -0.01799 0.04306 0.03728 -0.13195 54 3PZ -0.00882 -0.01528 0.04482 -0.06076 -0.10524 55 4XX -0.00997 -0.01374 0.01704 -0.01546 -0.00817 56 4YY -0.00348 -0.00956 0.00711 0.00449 -0.01082 57 4ZZ -0.00475 -0.00823 0.00735 -0.00427 -0.00740 58 4XY -0.00241 -0.00653 0.00993 0.00153 -0.00975 59 4XZ -0.00397 -0.00594 0.00945 -0.00859 -0.00843 60 4YZ -0.00135 -0.00397 0.00546 0.00148 -0.00859 11 12 13 14 15 (A1)--O (E)--O (E)--O (E)--O (E)--O Eigenvalues -- -0.57102 -0.47939 -0.47939 -0.43590 -0.43590 1 1 N 1S -0.05331 0.00000 0.00000 0.00000 0.00000 2 2S 0.12186 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.06779 0.00000 -0.03679 4 2PY 0.00000 0.06779 0.00000 -0.03679 0.00000 5 2PZ 0.35111 0.00000 0.00000 0.00000 0.00000 6 3S 0.18112 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00239 0.00000 0.06368 8 3PY 0.00000 -0.00239 0.00000 0.06368 0.00000 9 3PZ 0.17796 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00962 -0.02893 0.00000 0.00891 0.00000 11 4YY 0.00962 0.02893 0.00000 -0.00891 0.00000 12 4ZZ -0.04055 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.03340 0.00000 0.01029 14 4XZ 0.00000 0.00000 -0.00826 0.00000 0.01752 15 4YZ 0.00000 0.00826 0.00000 0.01752 0.00000 16 2 F 1S -0.00824 0.00350 0.00000 0.00175 0.00000 17 2S 0.01540 0.00791 0.00000 -0.01315 0.00000 18 2PX 0.00000 0.00000 0.42945 0.00000 0.24877 19 2PY 0.18528 -0.02053 0.00000 0.37863 0.00000 20 2PZ 0.22183 0.33014 0.00000 0.34627 0.00000 21 3S 0.03231 -0.03405 0.00000 -0.01224 0.00000 22 3PX 0.00000 0.00000 0.30132 0.00000 0.16096 23 3PY 0.11838 -0.00875 0.00000 0.26704 0.00000 24 3PZ 0.14718 0.22548 0.00000 0.22341 0.00000 25 4XX 0.00055 0.00123 0.00000 0.00061 0.00000 26 4YY -0.01402 0.00590 0.00000 -0.02196 0.00000 27 4ZZ 0.00907 0.01482 0.00000 0.00459 0.00000 28 4XY 0.00000 0.00000 -0.01532 0.00000 -0.00316 29 4XZ 0.00000 0.00000 0.00360 0.00000 0.00430 30 4YZ -0.01114 -0.01065 0.00000 -0.00125 0.00000 31 3 F 1S -0.00824 -0.00175 -0.00303 -0.00087 0.00152 32 2S 0.01540 -0.00396 -0.00685 0.00657 -0.01138 33 2PX 0.16046 -0.17707 0.12276 -0.05623 0.34616 34 2PY -0.09264 -0.32722 0.17707 0.28123 -0.05623 35 2PZ 0.22183 -0.16507 -0.28591 -0.17314 0.29988 36 3S 0.03231 0.01703 0.02949 0.00612 -0.01060 37 3PX 0.10252 -0.12669 0.08189 -0.04593 0.24052 38 3PY -0.05919 -0.22818 0.12669 0.18748 -0.04593 39 3PZ 0.14718 -0.11274 -0.19527 -0.11171 0.19348 40 4XX -0.01038 0.00758 -0.00984 0.00610 -0.01532 41 4YY 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0.00000 31 32 33 34 35 31 3 F 1S 2.08810 32 2S -0.05263 0.56738 33 2PX 0.00000 0.00000 0.70775 34 2PY 0.00000 0.00000 0.00000 0.83332 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.85077 36 3S -0.04253 0.45717 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.23144 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.27847 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.28522 40 4XX -0.00049 0.00618 0.00000 0.00000 0.00000 41 4YY -0.00043 0.00334 0.00000 0.00000 0.00000 42 4ZZ -0.00040 0.00238 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00001 0.00018 -0.00044 0.00000 0.00000 52 3PX 0.00001 -0.00042 -0.00428 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00002 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 55 4XX 0.00000 -0.00001 0.00001 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.69250 37 3PX 0.00000 0.30649 38 3PY 0.00000 0.00000 0.37444 39 3PZ 0.00000 0.00000 0.00000 0.38553 40 4XX 0.00338 0.00000 0.00000 0.00000 0.00371 41 4YY 0.00240 0.00000 0.00000 0.00000 0.00029 42 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00027 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 F 1S -0.00001 0.00001 0.00000 0.00000 0.00000 47 2S 0.00018 -0.00042 0.00000 0.00000 -0.00001 48 2PX -0.00044 -0.00428 0.00000 0.00000 0.00001 49 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00016 0.00000 51 3S 0.00386 -0.00160 0.00000 0.00000 -0.00039 52 3PX -0.00160 -0.02086 0.00000 0.00000 0.00007 53 3PY 0.00000 0.00000 0.00037 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00199 0.00000 55 4XX -0.00039 0.00007 0.00000 0.00000 0.00007 56 4YY -0.00002 -0.00012 0.00000 0.00000 0.00000 57 4ZZ -0.00004 -0.00015 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00008 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00007 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00124 42 4ZZ 0.00018 0.00123 43 4XY 0.00000 0.00000 0.00128 44 4XZ 0.00000 0.00000 0.00000 0.00111 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00052 46 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00002 -0.00004 0.00000 0.00000 0.00000 52 3PX -0.00012 -0.00015 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00008 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00007 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 F 1S 2.08810 47 2S -0.05263 0.56738 48 2PX 0.00000 0.00000 0.70775 49 2PY 0.00000 0.00000 0.00000 0.83332 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.85077 51 3S -0.04253 0.45717 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.23144 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.27847 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.28522 55 4XX -0.00049 0.00618 0.00000 0.00000 0.00000 56 4YY -0.00043 0.00334 0.00000 0.00000 0.00000 57 4ZZ -0.00040 0.00238 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.69250 52 3PX 0.00000 0.30649 53 3PY 0.00000 0.00000 0.37444 54 3PZ 0.00000 0.00000 0.00000 0.38553 55 4XX 0.00338 0.00000 0.00000 0.00000 0.00371 56 4YY 0.00240 0.00000 0.00000 0.00000 0.00029 57 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00027 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00124 57 4ZZ 0.00018 0.00123 58 4XY 0.00000 0.00000 0.00128 59 4XZ 0.00000 0.00000 0.00000 0.00111 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00052 Gross orbital populations: 1 1 1 N 1S 1.99304 2 2S 0.95519 3 2PX 0.55380 4 2PY 0.55380 5 2PZ 0.90017 6 3S 0.74156 7 3PX 0.15685 8 3PY 0.15685 9 3PZ 0.30287 10 4XX 0.01156 11 4YY 0.01156 12 4ZZ -0.01275 13 4XY 0.02575 14 4XZ 0.02257 15 4YZ 0.02257 16 2 F 1S 1.99357 17 2S 0.96577 18 2PX 1.20611 19 2PY 0.90788 20 2PZ 1.15014 21 3S 0.98063 22 3PX 0.72205 23 3PY 0.53757 24 3PZ 0.67599 25 4XX 0.00488 26 4YY 0.03545 27 4ZZ 0.00936 28 4XY 0.00330 29 4XZ 0.00076 30 4YZ 0.00808 31 3 F 1S 1.99357 32 2S 0.96577 33 2PX 0.98244 34 2PY 1.13155 35 2PZ 1.15014 36 3S 0.98063 37 3PX 0.58369 38 3PY 0.67593 39 3PZ 0.67599 40 4XX 0.02636 41 4YY 0.01108 42 4ZZ 0.00936 43 4XY 0.00619 44 4XZ 0.00625 45 4YZ 0.00259 46 4 F 1S 1.99357 47 2S 0.96577 48 2PX 0.98244 49 2PY 1.13155 50 2PZ 1.15014 51 3S 0.98063 52 3PX 0.58369 53 3PY 0.67593 54 3PZ 0.67599 55 4XX 0.02636 56 4YY 0.01108 57 4ZZ 0.00936 58 4XY 0.00619 59 4XZ 0.00625 60 4YZ 0.00259 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.112141 0.094409 0.094409 0.094409 2 F 0.094409 9.163843 -0.028354 -0.028354 3 F 0.094409 -0.028354 9.163843 -0.028354 4 F 0.094409 -0.028354 -0.028354 9.163843 Mulliken charges: 1 1 N 0.604633 2 F -0.201544 3 F -0.201544 4 F -0.201544 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.604633 2 F -0.201544 3 F -0.201544 4 F -0.201544 Electronic spatial extent (au): = 199.4534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0961 Tot= 0.0961 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.5693 YY= -19.5693 ZZ= -19.5066 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0209 YY= -0.0209 ZZ= 0.0418 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.2788 ZZZ= -3.4924 XYY= 0.0000 XXY= 0.2788 XXZ= -0.8978 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8978 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -73.5987 YYYY= -73.5987 ZZZZ= -21.6661 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.5598 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -24.5329 XXZZ= -15.4707 YYZZ= -15.4707 XXYZ= 0.5598 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.321106623999D+02 E-N=-1.106006394075D+03 KE= 3.517123087534D+02 Symmetry A' KE= 2.435528843587D+02 Symmetry A" KE= 1.081594243946D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (E)--O -24.765703 37.085043 2 (E)--O -24.765703 37.085043 3 (A1)--O -24.765703 37.089171 4 (A1)--O -14.627122 21.978839 5 (A1)--O -1.358698 3.108245 6 (E)--O -1.233413 3.871942 7 (E)--O -1.233413 3.871942 8 (A1)--O -0.818740 3.467690 9 (E)--O -0.619813 2.871745 10 (E)--O -0.619813 2.871745 11 (A1)--O -0.571019 2.426832 12 (E)--O -0.479390 3.189582 13 (E)--O -0.479390 3.189582 14 (E)--O -0.435898 3.480358 15 (E)--O -0.435898 3.480358 16 (A2)--O -0.422239 3.581043 17 (A1)--O -0.351619 3.206995 18 (E)--V 0.019474 3.656590 19 (E)--V 0.019474 3.656590 20 (A1)--V 0.022632 4.554406 21 (E)--V 0.583044 2.295721 22 (E)--V 0.583044 2.295721 23 (A1)--V 0.616767 2.251818 24 (A1)--V 0.669851 2.257500 25 (E)--V 1.017033 4.111651 26 (E)--V 1.017033 4.111651 27 (E)--V 1.043691 3.360767 28 (E)--V 1.043691 3.360767 29 (A1)--V 1.055677 4.069829 30 (A1)--V 1.227265 4.109661 31 (A2)--V 1.303972 4.393285 32 (E)--V 1.310771 4.249826 33 (E)--V 1.310771 4.249826 34 (E)--V 1.359933 2.724675 35 (E)--V 1.359933 2.724675 36 (A1)--V 1.415452 2.858515 37 (E)--V 1.531406 3.338522 38 (E)--V 1.531406 3.338522 39 (A1)--V 1.756877 2.813087 40 (A2)--V 1.816019 2.857814 41 (E)--V 1.820572 2.935317 42 (E)--V 1.820572 2.935317 43 (E)--V 1.843517 2.927443 44 (E)--V 1.843517 2.927443 45 (E)--V 2.073028 3.666604 46 (E)--V 2.073028 3.666604 47 (A2)--V 2.086025 3.474222 48 (E)--V 2.106185 4.472331 49 (E)--V 2.106185 4.472331 50 (A1)--V 2.128147 3.758474 51 (E)--V 2.572897 3.883467 52 (E)--V 2.572897 3.883467 53 (A1)--V 2.610444 4.217714 54 (E)--V 2.947068 5.438882 55 (E)--V 2.947068 5.438882 56 (A1)--V 2.995178 7.307610 57 (A1)--V 3.547589 7.873908 58 (E)--V 3.962711 11.081630 59 (E)--V 3.962711 11.081630 60 (A1)--V 5.043823 13.613548 Total kinetic energy from orbitals= 3.517123087534D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 11124 in NPA, 14611 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99996 -14.56100 2 N 1 S Val( 2S) 1.60464 -0.73374 3 N 1 S Ryd( 3S) 0.01022 1.60424 4 N 1 S Ryd( 4S) 0.00013 4.00792 5 N 1 px Val( 2p) 0.69991 -0.27084 6 N 1 px Ryd( 3p) 0.00846 0.70175 7 N 1 py Val( 2p) 0.69991 -0.27084 8 N 1 py Ryd( 3p) 0.00846 0.70175 9 N 1 pz Val( 2p) 1.28813 -0.32367 10 N 1 pz Ryd( 3p) 0.00468 0.70288 11 N 1 dxy Ryd( 3d) 0.00299 2.17120 12 N 1 dxz Ryd( 3d) 0.00340 2.21265 13 N 1 dyz Ryd( 3d) 0.00340 2.21265 14 N 1 dx2y2 Ryd( 3d) 0.00299 2.17120 15 N 1 dz2 Ryd( 3d) 0.00262 2.04388 16 F 2 S Cor( 1S) 1.99996 -24.55562 17 F 2 S Val( 2S) 1.89757 -1.31498 18 F 2 S Ryd( 3S) 0.00211 1.53605 19 F 2 S Ryd( 4S) 0.00019 3.36193 20 F 2 px Val( 2p) 1.94025 -0.45067 21 F 2 px Ryd( 3p) 0.00026 1.22898 22 F 2 py Val( 2p) 1.51917 -0.44272 23 F 2 py Ryd( 3p) 0.00054 1.51553 24 F 2 pz Val( 2p) 1.85431 -0.44692 25 F 2 pz Ryd( 3p) 0.00041 1.27118 26 F 2 dxy Ryd( 3d) 0.00127 1.96853 27 F 2 dxz Ryd( 3d) 0.00025 1.89012 28 F 2 dyz Ryd( 3d) 0.00162 2.20745 29 F 2 dx2y2 Ryd( 3d) 0.00135 2.37406 30 F 2 dz2 Ryd( 3d) 0.00076 1.96534 31 F 3 S Cor( 1S) 1.99996 -24.55562 32 F 3 S Val( 2S) 1.89757 -1.31498 33 F 3 S Ryd( 3S) 0.00211 1.53605 34 F 3 S Ryd( 4S) 0.00019 3.36193 35 F 3 px Val( 2p) 1.62444 -0.44471 36 F 3 px Ryd( 3p) 0.00047 1.44389 37 F 3 py Val( 2p) 1.83498 -0.44868 38 F 3 py Ryd( 3p) 0.00033 1.30062 39 F 3 pz Val( 2p) 1.85431 -0.44692 40 F 3 pz Ryd( 3p) 0.00041 1.27118 41 F 3 dxy Ryd( 3d) 0.00133 2.27268 42 F 3 dxz Ryd( 3d) 0.00128 2.12812 43 F 3 dyz Ryd( 3d) 0.00060 1.96945 44 F 3 dx2y2 Ryd( 3d) 0.00129 2.06991 45 F 3 dz2 Ryd( 3d) 0.00076 1.96534 46 F 4 S Cor( 1S) 1.99996 -24.55562 47 F 4 S Val( 2S) 1.89757 -1.31498 48 F 4 S Ryd( 3S) 0.00211 1.53605 49 F 4 S Ryd( 4S) 0.00019 3.36193 50 F 4 px Val( 2p) 1.62444 -0.44471 51 F 4 px Ryd( 3p) 0.00047 1.44389 52 F 4 py Val( 2p) 1.83498 -0.44868 53 F 4 py Ryd( 3p) 0.00033 1.30062 54 F 4 pz Val( 2p) 1.85431 -0.44692 55 F 4 pz Ryd( 3p) 0.00041 1.27118 56 F 4 dxy Ryd( 3d) 0.00133 2.27268 57 F 4 dxz Ryd( 3d) 0.00128 2.12812 58 F 4 dyz Ryd( 3d) 0.00060 1.96945 59 F 4 dx2y2 Ryd( 3d) 0.00129 2.06991 60 F 4 dz2 Ryd( 3d) 0.00076 1.96534 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.66012 1.99996 4.29259 0.04733 6.33988 F 2 -0.22004 1.99996 7.21130 0.00877 9.22004 F 3 -0.22004 1.99996 7.21130 0.00877 9.22004 F 4 -0.22004 1.99996 7.21130 0.00877 9.22004 ======================================================================= * Total * 0.00000 7.99984 25.92650 0.07366 34.00000 Natural Population -------------------------------------------------------- Core 7.99984 ( 99.9980% of 8) Valence 25.92650 ( 99.7173% of 26) Natural Minimal Basis 33.92634 ( 99.7834% of 34) Natural Rydberg Basis 0.07366 ( 0.2166% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.60)2p( 2.69)3S( 0.01)3p( 0.02)3d( 0.02) F 2 [core]2S( 1.90)2p( 5.31)3d( 0.01) F 3 [core]2S( 1.90)2p( 5.31)3d( 0.01) F 4 [core]2S( 1.90)2p( 5.31)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 33.66864 0.33136 4 3 0 10 0 0 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 7.99984 ( 99.998% of 8) Valence Lewis 25.66880 ( 98.726% of 26) ================== ============================ Total Lewis 33.66864 ( 99.025% of 34) ----------------------------------------------------- Valence non-Lewis 0.28978 ( 0.852% of 34) Rydberg non-Lewis 0.04159 ( 0.122% of 34) ================== ============================ Total non-Lewis 0.33136 ( 0.975% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99187) BD ( 1) N 1 - F 2 ( 35.53%) 0.5960* N 1 s( 12.18%)p 7.18( 87.46%)d 0.03( 0.36%) -0.0001 -0.3452 0.0515 -0.0012 0.0000 0.0000 -0.8129 -0.0474 0.4599 -0.0010 0.0000 0.0000 0.0506 0.0312 -0.0041 ( 64.47%) 0.8030* F 2 s( 14.50%)p 5.89( 85.34%)d 0.01( 0.16%) 0.0000 -0.3797 0.0281 -0.0012 0.0000 0.0000 0.8282 -0.0066 -0.4092 0.0006 0.0000 0.0000 0.0247 0.0289 0.0117 2. (1.99187) BD ( 1) N 1 - F 3 ( 35.53%) 0.5960* N 1 s( 12.18%)p 7.18( 87.46%)d 0.03( 0.36%) 0.0001 0.3452 -0.0515 0.0012 0.7040 0.0410 -0.4065 -0.0237 -0.4599 0.0010 -0.0271 -0.0438 0.0253 0.0156 0.0041 ( 64.47%) 0.8030* F 3 s( 14.50%)p 5.89( 85.34%)d 0.01( 0.16%) 0.0000 0.3797 -0.0281 0.0012 -0.7172 0.0057 0.4141 -0.0033 0.4092 -0.0006 -0.0250 -0.0214 0.0123 0.0144 -0.0117 3. (1.99187) BD ( 1) N 1 - F 4 ( 35.53%) 0.5960* N 1 s( 12.18%)p 7.18( 87.46%)d 0.03( 0.36%) -0.0001 -0.3452 0.0515 -0.0012 0.7040 0.0410 0.4065 0.0237 0.4599 -0.0010 -0.0271 -0.0438 -0.0253 -0.0156 -0.0041 ( 64.47%) 0.8030* F 4 s( 14.50%)p 5.89( 85.34%)d 0.01( 0.16%) 0.0000 -0.3797 0.0281 -0.0012 -0.7172 0.0057 -0.4141 0.0033 -0.4092 0.0006 -0.0250 -0.0214 -0.0123 -0.0144 0.0117 4. (1.99996) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99996) CR ( 1) F 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99996) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99996) CR ( 1) F 4 s(100.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99876) LP ( 1) N 1 s( 64.13%)p 0.56( 35.84%)d 0.00( 0.03%) 0.0000 0.8004 0.0270 -0.0003 0.0000 0.0000 0.0000 0.0000 0.5976 -0.0350 0.0000 0.0000 0.0000 0.0000 -0.0172 9. (1.99637) LP ( 1) F 2 s( 83.58%)p 0.20( 16.41%)d 0.00( 0.00%) -0.0001 0.9142 0.0072 -0.0007 0.0000 0.0000 0.2693 -0.0036 -0.3027 0.0011 0.0000 0.0000 0.0030 -0.0006 -0.0023 10. (1.96028) LP ( 2) F 2 s( 1.98%)p49.42( 97.96%)d 0.03( 0.05%) -0.0001 0.1407 -0.0043 -0.0001 0.0000 0.0000 0.4896 0.0032 0.8602 0.0010 0.0000 0.0000 -0.0142 0.0106 0.0149 11. (1.94149) LP ( 3) F 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9997 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0228 0.0108 0.0000 0.0000 0.0000 12. (1.99637) LP ( 1) F 3 s( 83.58%)p 0.20( 16.41%)d 0.00( 0.00%) -0.0001 0.9142 0.0072 -0.0007 0.2332 -0.0032 -0.1346 0.0018 -0.3027 0.0011 -0.0005 0.0026 -0.0015 0.0003 -0.0023 13. (1.96028) LP ( 2) F 3 s( 1.98%)p49.42( 97.96%)d 0.03( 0.05%) -0.0001 0.1407 -0.0043 -0.0001 0.4240 0.0028 -0.2448 -0.0016 0.8602 0.0010 0.0092 -0.0123 0.0071 -0.0053 0.0149 14. (1.94149) LP ( 3) F 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.4998 0.0005 0.8657 0.0008 0.0000 0.0000 -0.0114 0.0054 0.0094 -0.0197 0.0000 15. (1.99637) LP ( 1) F 4 s( 83.58%)p 0.20( 16.41%)d 0.00( 0.00%) -0.0001 0.9142 0.0072 -0.0007 -0.2332 0.0032 -0.1346 0.0018 -0.3027 0.0011 0.0005 -0.0026 -0.0015 0.0003 -0.0023 16. (1.96028) LP ( 2) F 4 s( 1.98%)p49.42( 97.96%)d 0.03( 0.05%) -0.0001 0.1407 -0.0043 -0.0001 -0.4240 -0.0028 -0.2448 -0.0016 0.8602 0.0010 -0.0092 0.0123 0.0071 -0.0053 0.0149 17. (1.94149) LP ( 3) F 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.4998 -0.0005 0.8657 0.0008 0.0000 0.0000 0.0114 -0.0054 0.0094 -0.0197 0.0000 18. (0.00911) RY*( 1) N 1 s( 0.00%)p 1.00( 88.00%)d 0.14( 12.00%) 0.0000 0.0000 0.0000 0.0000 -0.0739 0.9352 0.0000 0.0000 0.0000 0.0000 -0.3287 -0.1094 0.0000 0.0000 0.0000 19. (0.00911) RY*( 2) N 1 s( 0.00%)p 1.00( 88.00%)d 0.14( 12.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0739 0.9352 0.0000 0.0000 0.0000 0.0000 -0.1094 -0.3287 0.0000 20. (0.00566) RY*( 3) N 1 s( 54.10%)p 0.49( 26.41%)d 0.36( 19.48%) 0.0000 0.0415 0.7340 0.0242 0.0000 0.0000 0.0000 0.0000 -0.0460 0.5119 0.0000 0.0000 0.0000 0.0000 0.4414 21. (0.00247) RY*( 4) N 1 s( 0.00%)p 1.00( 5.45%)d17.34( 94.55%) 0.0000 0.0000 0.0000 0.0000 -0.0128 0.2332 0.0000 0.0000 0.0000 0.0000 0.8332 -0.5013 0.0000 0.0000 0.0000 22. (0.00247) RY*( 5) N 1 s( 0.00%)p 1.00( 5.45%)d17.34( 94.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0128 0.2332 0.0000 0.0000 0.0000 0.0000 -0.5013 0.8332 0.0000 23. (0.00163) RY*( 6) N 1 s( 8.37%)p 5.35( 44.76%)d 5.60( 46.87%) 0.0000 0.0092 -0.0640 0.2819 0.0000 0.0000 0.0000 0.0000 0.0102 0.6690 0.0000 0.0000 0.0000 0.0000 -0.6846 24. (0.00052) RY*( 7) N 1 s( 0.00%)p 1.00( 7.08%)d13.13( 92.92%) 0.0000 0.0000 0.0000 0.0000 0.0552 0.2603 0.0000 0.0000 0.0000 0.0000 0.4431 0.8561 0.0000 0.0000 0.0000 25. (0.00052) RY*( 8) N 1 s( 0.00%)p 1.00( 7.08%)d13.13( 92.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0552 0.2603 0.0000 0.0000 0.0000 0.0000 0.8561 0.4431 0.0000 26. (0.00000) RY*( 9) N 1 s( 46.72%)p 0.61( 28.37%)d 0.53( 24.91%) 27. (0.00000) RY*(10) N 1 s( 90.13%)p 0.01( 1.17%)d 0.10( 8.70%) 28. (0.00194) RY*( 1) F 2 s( 63.70%)p 0.38( 24.51%)d 0.19( 11.79%) 0.0000 0.0022 0.7960 0.0586 0.0000 0.0000 -0.0204 -0.4936 0.0089 -0.0307 0.0000 0.0000 -0.2752 0.0094 0.2052 29. (0.00060) RY*( 2) F 2 s( 27.91%)p 2.40( 67.01%)d 0.18( 5.08%) 0.0000 0.0002 0.0819 0.5219 0.0000 0.0000 -0.0014 -0.0117 0.0061 0.8185 0.0000 0.0000 0.1691 -0.0367 -0.1444 30. (0.00033) RY*( 3) F 2 s( 0.00%)p 1.00( 50.46%)d 0.98( 49.54%) 0.0000 0.0000 0.0000 0.0000 0.0157 -0.7102 0.0000 0.0000 0.0000 0.0000 0.6992 0.0806 0.0000 0.0000 0.0000 31. (0.00022) RY*( 4) F 2 s( 0.00%)p 1.00( 41.46%)d 1.41( 58.54%) 0.0000 0.0000 0.0000 0.0000 0.0187 0.6436 0.0000 0.0000 0.0000 0.0000 0.6911 -0.3284 0.0000 0.0000 0.0000 32. (0.00021) RY*( 5) F 2 s( 11.50%)p 0.41( 4.76%)d 7.28( 83.75%) 0.0000 0.0083 0.2865 -0.1812 0.0000 0.0000 -0.0174 -0.1603 0.0286 -0.1440 0.0000 0.0000 0.7793 0.2046 -0.4340 33. (0.00006) RY*( 6) F 2 s( 9.81%)p 0.85( 8.30%)d 8.35( 81.89%) 34. (0.00001) RY*( 7) F 2 s( 26.79%)p 0.22( 6.01%)d 2.51( 67.19%) 35. (0.00000) RY*( 8) F 2 s( 35.85%)p 0.60( 21.46%)d 1.19( 42.69%) 36. (0.00000) RY*( 9) F 2 s( 24.38%)p 2.80( 68.23%)d 0.30( 7.39%) 37. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 8.15%)d11.27( 91.85%) 38. (0.00194) RY*( 1) F 3 s( 63.70%)p 0.38( 24.51%)d 0.19( 11.79%) 0.0000 0.0022 0.7960 0.0586 -0.0177 -0.4275 0.0102 0.2468 0.0089 -0.0307 0.0082 -0.2383 0.1376 -0.0047 0.2052 39. (0.00060) RY*( 2) F 3 s( 27.91%)p 2.40( 67.01%)d 0.18( 5.08%) 0.0000 0.0002 0.0819 0.5219 -0.0012 -0.0101 0.0007 0.0059 0.0061 0.8185 -0.0318 0.1464 -0.0845 0.0183 -0.1444 40. (0.00033) RY*( 3) F 3 s( 0.00%)p 1.00( 50.46%)d 0.98( 49.54%) 0.0000 0.0000 0.0000 0.0000 -0.0079 0.3551 -0.0136 0.6150 0.0000 0.0000 -0.3496 -0.0403 -0.0698 -0.6056 0.0000 41. (0.00021) RY*( 4) F 3 s( 11.31%)p 0.47( 5.36%)d 7.37( 83.33%) 0.0000 0.0082 0.2841 -0.1797 -0.0138 -0.0966 0.0107 0.1507 0.0283 -0.1429 0.2199 0.6483 -0.4228 -0.0250 -0.4304 42. (0.00022) RY*( 5) F 3 s( 0.19%)p99.99( 40.86%)d99.99( 58.96%) 0.0000 0.0011 0.0366 -0.0232 -0.0112 -0.3369 -0.0149 -0.5426 0.0037 -0.0184 -0.3201 0.2491 0.2323 -0.6066 -0.0555 43. (0.00006) RY*( 6) F 3 s( 9.81%)p 0.85( 8.30%)d 8.35( 81.89%) 44. (0.00001) RY*( 7) F 3 s( 61.40%)p 0.45( 27.72%)d 0.18( 10.88%) 45. (0.00000) RY*( 8) F 3 s( 0.11%)p74.69( 8.44%)d99.99( 91.45%) 46. (0.00000) RY*( 9) F 3 s( 25.37%)p 2.56( 64.84%)d 0.39( 9.79%) 47. (0.00001) RY*(10) F 3 s( 0.14%)p20.65( 2.86%)d99.99( 97.01%) 48. (0.00194) RY*( 1) F 4 s( 63.70%)p 0.38( 24.51%)d 0.19( 11.79%) 0.0000 0.0022 0.7960 0.0586 0.0177 0.4275 0.0102 0.2468 0.0089 -0.0307 -0.0082 0.2383 0.1376 -0.0047 0.2052 49. (0.00060) RY*( 2) F 4 s( 27.91%)p 2.40( 67.01%)d 0.18( 5.08%) 0.0000 0.0002 0.0819 0.5219 0.0012 0.0101 0.0007 0.0059 0.0061 0.8185 0.0318 -0.1464 -0.0845 0.0183 -0.1444 50. (0.00033) RY*( 3) F 4 s( 0.00%)p 1.00( 50.46%)d 0.98( 49.54%) 0.0000 0.0000 0.0000 0.0000 0.0079 -0.3551 -0.0136 0.6150 0.0000 0.0000 0.3496 0.0403 -0.0698 -0.6056 0.0000 51. (0.00021) RY*( 4) F 4 s( 11.31%)p 0.47( 5.36%)d 7.37( 83.33%) 0.0000 0.0082 0.2841 -0.1797 0.0138 0.0966 0.0107 0.1507 0.0283 -0.1429 -0.2199 -0.6483 -0.4228 -0.0250 -0.4304 52. (0.00022) RY*( 5) F 4 s( 0.19%)p99.99( 40.86%)d99.99( 58.96%) 0.0000 0.0011 0.0366 -0.0232 0.0112 0.3369 -0.0149 -0.5426 0.0037 -0.0184 0.3201 -0.2491 0.2323 -0.6066 -0.0555 53. (0.00006) RY*( 6) F 4 s( 9.81%)p 0.85( 8.30%)d 8.35( 81.89%) 54. (0.00001) RY*( 7) F 4 s( 61.40%)p 0.45( 27.72%)d 0.18( 10.88%) 55. (0.00000) RY*( 8) F 4 s( 0.11%)p74.69( 8.44%)d99.99( 91.45%) 56. (0.00000) RY*( 9) F 4 s( 25.37%)p 2.56( 64.84%)d 0.39( 9.79%) 57. (0.00001) RY*(10) F 4 s( 0.14%)p20.65( 2.86%)d99.99( 97.01%) 58. (0.09659) BD*( 1) N 1 - F 2 ( 64.47%) 0.8030* N 1 s( 12.18%)p 7.18( 87.46%)d 0.03( 0.36%) -0.0001 -0.3452 0.0515 -0.0012 0.0000 0.0000 -0.8129 -0.0474 0.4599 -0.0010 0.0000 0.0000 0.0506 0.0312 -0.0041 ( 35.53%) -0.5960* F 2 s( 14.50%)p 5.89( 85.34%)d 0.01( 0.16%) 0.0000 -0.3797 0.0281 -0.0012 0.0000 0.0000 0.8282 -0.0066 -0.4092 0.0006 0.0000 0.0000 0.0247 0.0289 0.0117 59. (0.09659) BD*( 1) N 1 - F 3 ( 64.47%) 0.8030* N 1 s( 12.18%)p 7.18( 87.46%)d 0.03( 0.36%) 0.0001 0.3452 -0.0515 0.0012 0.7040 0.0410 -0.4065 -0.0237 -0.4599 0.0010 -0.0271 -0.0438 0.0253 0.0156 0.0041 ( 35.53%) -0.5960* F 3 s( 14.50%)p 5.89( 85.34%)d 0.01( 0.16%) 0.0000 0.3797 -0.0281 0.0012 -0.7172 0.0057 0.4141 -0.0033 0.4092 -0.0006 -0.0250 -0.0214 0.0123 0.0144 -0.0117 60. (0.09659) BD*( 1) N 1 - F 4 ( 64.47%) 0.8030* N 1 s( 12.18%)p 7.18( 87.46%)d 0.03( 0.36%) -0.0001 -0.3452 0.0515 -0.0012 0.7040 0.0410 0.4065 0.0237 0.4599 -0.0010 -0.0271 -0.0438 -0.0253 -0.0156 -0.0041 ( 35.53%) -0.5960* F 4 s( 14.50%)p 5.89( 85.34%)d 0.01( 0.16%) 0.0000 -0.3797 0.0281 -0.0012 -0.7172 0.0057 -0.4141 0.0033 -0.4092 0.0006 -0.0250 -0.0214 -0.0123 -0.0144 0.0117 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - F 2 116.3 90.0 118.1 90.0 1.7 -- -- -- 2. BD ( 1) N 1 - F 3 116.3 330.0 118.1 330.0 1.7 -- -- -- 3. BD ( 1) N 1 - F 4 116.3 210.0 118.1 210.0 1.7 -- -- -- 8. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 10. LP ( 2) F 2 -- -- 29.8 90.0 -- -- -- -- 11. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 13. LP ( 2) F 3 -- -- 29.8 330.0 -- -- -- -- 14. LP ( 3) F 3 -- -- 90.0 60.0 -- -- -- -- 16. LP ( 2) F 4 -- -- 29.8 210.0 -- -- -- -- 17. LP ( 3) F 4 -- -- 90.0 120.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - F 2 / 19. RY*( 2) N 1 0.52 1.82 0.027 1. BD ( 1) N 1 - F 2 / 38. RY*( 1) F 3 0.92 2.84 0.046 1. BD ( 1) N 1 - F 2 / 48. RY*( 1) F 4 0.92 2.84 0.046 1. BD ( 1) N 1 - F 2 / 59. BD*( 1) N 1 - F 3 1.41 0.96 0.034 1. BD ( 1) N 1 - F 2 / 60. BD*( 1) N 1 - F 4 1.41 0.96 0.034 2. BD ( 1) N 1 - F 3 / 28. RY*( 1) F 2 0.92 2.84 0.046 2. BD ( 1) N 1 - F 3 / 48. RY*( 1) F 4 0.92 2.84 0.046 2. BD ( 1) N 1 - F 3 / 58. BD*( 1) N 1 - F 2 1.41 0.96 0.034 2. BD ( 1) N 1 - F 3 / 60. BD*( 1) N 1 - F 4 1.41 0.96 0.034 3. BD ( 1) N 1 - F 4 / 28. RY*( 1) F 2 0.92 2.84 0.046 3. BD ( 1) N 1 - F 4 / 38. RY*( 1) F 3 0.92 2.84 0.046 3. BD ( 1) N 1 - F 4 / 58. BD*( 1) N 1 - F 2 1.41 0.96 0.034 3. BD ( 1) N 1 - F 4 / 59. BD*( 1) N 1 - F 3 1.41 0.96 0.034 5. CR ( 1) F 2 / 19. RY*( 2) N 1 1.27 25.46 0.161 6. CR ( 1) F 3 / 18. RY*( 1) N 1 0.95 25.46 0.139 7. CR ( 1) F 4 / 18. RY*( 1) N 1 0.95 25.46 0.139 9. LP ( 1) F 2 / 19. RY*( 2) N 1 2.82 2.09 0.069 9. LP ( 1) F 2 / 20. RY*( 3) N 1 1.01 2.61 0.046 10. LP ( 2) F 2 / 20. RY*( 3) N 1 0.51 1.90 0.028 10. LP ( 2) F 2 / 22. RY*( 5) N 1 0.87 2.38 0.041 10. LP ( 2) F 2 / 59. BD*( 1) N 1 - F 3 4.82 0.51 0.045 10. LP ( 2) F 2 / 60. BD*( 1) N 1 - F 4 4.82 0.51 0.045 11. LP ( 3) F 2 / 18. RY*( 1) N 1 1.05 1.36 0.034 11. LP ( 3) F 2 / 21. RY*( 4) N 1 1.29 2.37 0.050 11. LP ( 3) F 2 / 59. BD*( 1) N 1 - F 3 7.71 0.50 0.056 11. LP ( 3) F 2 / 60. BD*( 1) N 1 - F 4 7.71 0.50 0.056 12. LP ( 1) F 3 / 18. RY*( 1) N 1 2.12 2.09 0.059 12. LP ( 1) F 3 / 19. RY*( 2) N 1 0.71 2.09 0.034 12. LP ( 1) F 3 / 20. RY*( 3) N 1 1.01 2.61 0.046 13. LP ( 2) F 3 / 20. RY*( 3) N 1 0.51 1.90 0.028 13. LP ( 2) F 3 / 21. RY*( 4) N 1 0.65 2.38 0.035 13. LP ( 2) F 3 / 58. BD*( 1) N 1 - F 2 4.82 0.51 0.045 13. LP ( 2) F 3 / 60. BD*( 1) N 1 - F 4 4.82 0.51 0.045 14. LP ( 3) F 3 / 19. RY*( 2) N 1 0.78 1.36 0.029 14. LP ( 3) F 3 / 22. RY*( 5) N 1 0.97 2.37 0.043 14. LP ( 3) F 3 / 58. BD*( 1) N 1 - F 2 7.71 0.50 0.056 14. LP ( 3) F 3 / 60. BD*( 1) N 1 - F 4 7.71 0.50 0.056 15. LP ( 1) F 4 / 18. RY*( 1) N 1 2.12 2.09 0.059 15. LP ( 1) F 4 / 19. RY*( 2) N 1 0.71 2.09 0.034 15. LP ( 1) F 4 / 20. RY*( 3) N 1 1.01 2.61 0.046 16. LP ( 2) F 4 / 20. RY*( 3) N 1 0.51 1.90 0.028 16. LP ( 2) F 4 / 21. RY*( 4) N 1 0.65 2.38 0.035 16. LP ( 2) F 4 / 58. BD*( 1) N 1 - F 2 4.82 0.51 0.045 16. LP ( 2) F 4 / 59. BD*( 1) N 1 - F 3 4.82 0.51 0.045 17. LP ( 3) F 4 / 19. RY*( 2) N 1 0.78 1.36 0.029 17. LP ( 3) F 4 / 22. RY*( 5) N 1 0.97 2.37 0.043 17. LP ( 3) F 4 / 58. BD*( 1) N 1 - F 2 7.71 0.50 0.056 17. LP ( 3) F 4 / 59. BD*( 1) N 1 - F 3 7.71 0.50 0.056 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3N) 1. BD ( 1) N 1 - F 2 1.99187 -0.91146 59(g),60(g),38(v),48(v) 19(g) 2. BD ( 1) N 1 - F 3 1.99187 -0.91146 58(g),60(g),28(v),48(v) 3. BD ( 1) N 1 - F 4 1.99187 -0.91146 58(g),59(g),28(v),38(v) 4. CR ( 1) N 1 1.99996 -14.56090 5. CR ( 1) F 2 1.99996 -24.55597 19(v) 6. CR ( 1) F 3 1.99996 -24.55597 18(v) 7. CR ( 1) F 4 1.99996 -24.55597 18(v) 8. LP ( 1) N 1 1.99876 -0.61587 9. LP ( 1) F 2 1.99637 -1.17888 19(v),20(v) 10. LP ( 2) F 2 1.96028 -0.46757 59(v),60(v),22(v),20(v) 11. LP ( 3) F 2 1.94149 -0.45130 59(v),60(v),21(v),18(v) 12. LP ( 1) F 3 1.99637 -1.17888 18(v),20(v),19(v) 13. LP ( 2) F 3 1.96028 -0.46757 58(v),60(v),21(v),20(v) 14. LP ( 3) F 3 1.94149 -0.45130 58(v),60(v),22(v),19(v) 15. LP ( 1) F 4 1.99637 -1.17888 18(v),20(v),19(v) 16. LP ( 2) F 4 1.96028 -0.46757 58(v),59(v),21(v),20(v) 17. LP ( 3) F 4 1.94149 -0.45130 58(v),59(v),22(v),19(v) 18. RY*( 1) N 1 0.00911 0.90661 19. RY*( 2) N 1 0.00911 0.90661 20. RY*( 3) N 1 0.00566 1.43186 21. RY*( 4) N 1 0.00247 1.91728 22. RY*( 5) N 1 0.00247 1.91728 23. RY*( 6) N 1 0.00163 1.48893 24. RY*( 7) N 1 0.00052 2.24527 25. RY*( 8) N 1 0.00052 2.24527 26. RY*( 9) N 1 0.00000 1.49633 27. RY*( 10) N 1 0.00000 3.92784 28. RY*( 1) F 2 0.00194 1.92592 29. RY*( 2) F 2 0.00060 1.71752 30. RY*( 3) F 2 0.00033 1.65544 31. RY*( 4) F 2 0.00022 1.60119 32. RY*( 5) F 2 0.00021 2.05785 33. RY*( 6) F 2 0.00006 1.83685 34. RY*( 7) F 2 0.00001 2.98689 35. RY*( 8) F 2 0.00000 2.42198 36. RY*( 9) F 2 0.00000 1.28119 37. RY*( 10) F 2 0.00000 1.83163 38. RY*( 1) F 3 0.00194 1.92592 39. RY*( 2) F 3 0.00060 1.71752 40. RY*( 3) F 3 0.00033 1.65544 41. RY*( 4) F 3 0.00021 2.05039 42. RY*( 5) F 3 0.00022 1.60864 43. RY*( 6) F 3 0.00006 1.83685 44. RY*( 7) F 3 0.00001 2.91013 45. RY*( 8) F 3 0.00000 1.82884 46. RY*( 9) F 3 0.00000 1.18964 47. RY*( 10) F 3 0.00001 2.59308 48. RY*( 1) F 4 0.00194 1.92592 49. RY*( 2) F 4 0.00060 1.71752 50. RY*( 3) F 4 0.00033 1.65544 51. RY*( 4) F 4 0.00021 2.05039 52. RY*( 5) F 4 0.00022 1.60864 53. RY*( 6) F 4 0.00006 1.83685 54. RY*( 7) F 4 0.00001 2.91013 55. RY*( 8) F 4 0.00000 1.82884 56. RY*( 9) F 4 0.00000 1.18964 57. RY*( 10) F 4 0.00001 2.59308 58. BD*( 1) N 1 - F 2 0.09659 0.04484 59. BD*( 1) N 1 - F 3 0.09659 0.04484 60. BD*( 1) N 1 - F 4 0.09659 0.04484 ------------------------------- Total Lewis 33.66864 ( 99.0254%) Valence non-Lewis 0.28978 ( 0.8523%) Rydberg non-Lewis 0.04159 ( 0.1223%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-026|FOpt|RB3LYP|6-31G(d,p)|F3N1|ZL11218 |28-Feb-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral =grid=ultrafine pop=(full,nbo)||Title Card Required||0,1|N,0.,-0.00000 00026,-0.478986971|F,0.0000000003,1.2405040225,0.1347815735|F,-1.07430 79994,-0.620252015,0.1347815735|F,1.0743079991,-0.6202520155,0.1347815 735||Version=EM64W-G09RevD.01|State=1-A1|HF=-354.0713106|RMSD=3.762e-0 09|RMSF=1.026e-004|Dipole=0.,0.,-0.0378001|Quadrupole=-0.0155349,-0.01 55349,0.0310699,0.,0.,0.|PG=C03V [C3(N1),3SGV(F1)]||@ This summer one third of the nation will be ill-housed ill-nourished and ill-clad. Only they call it a vacation. -- Jonas Salk Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 28 16:26:43 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "C:\Users\zl11218\OneDrive - Imperial College London\1styearlab\NF3\NF3_opti01.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,-0.0000000026,-0.478986971 F,0,0.0000000003,1.2405040225,0.1347815735 F,0,-1.0743079994,-0.620252015,0.1347815735 F,0,1.0743079991,-0.6202520155,0.1347815735 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.384 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.384 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.384 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 101.8302 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 101.8302 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 101.8302 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 104.9443 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.478987 2 9 0 0.000000 1.240504 0.134782 3 9 0 -1.074308 -0.620252 0.134782 4 9 0 1.074308 -0.620252 0.134782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 F 1.384038 0.000000 3 F 1.384038 2.148616 0.000000 4 F 1.384038 2.148616 2.148616 0.000000 Stoichiometry F3N Framework group C3V[C3(N),3SGV(F)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.487404 2 9 0 0.000000 1.240504 -0.126364 3 9 0 1.074308 -0.620252 -0.126364 4 9 0 -1.074308 -0.620252 -0.126364 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5094071 10.5094071 5.7621225 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 23 symmetry adapted basis functions of A" symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1106623999 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 2.10D-03 NBF= 37 23 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 37 23 Initial guess from the checkpoint file: "C:\Users\zl11218\OneDrive - Imperial College London\1styearlab\NF3\NF3_opti01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=2593745. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -354.071310579 A.U. after 1 cycles NFock= 1 Conv=0.23D-09 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 60 NOA= 17 NOB= 17 NVA= 43 NVB= 43 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=2562022. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 8.12D-15 1.11D-08 XBig12= 1.10D+01 1.99D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 8.12D-15 1.11D-08 XBig12= 2.59D+00 6.39D-01. 9 vectors produced by pass 2 Test12= 8.12D-15 1.11D-08 XBig12= 1.03D-01 1.32D-01. 9 vectors produced by pass 3 Test12= 8.12D-15 1.11D-08 XBig12= 6.65D-04 6.10D-03. 9 vectors produced by pass 4 Test12= 8.12D-15 1.11D-08 XBig12= 8.69D-06 8.46D-04. 9 vectors produced by pass 5 Test12= 8.12D-15 1.11D-08 XBig12= 2.24D-08 3.69D-05. 7 vectors produced by pass 6 Test12= 8.12D-15 1.11D-08 XBig12= 8.44D-11 3.55D-06. 3 vectors produced by pass 7 Test12= 8.12D-15 1.11D-08 XBig12= 1.52D-13 1.16D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 64 with 9 vectors. Isotropic polarizability for W= 0.000000 13.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.76570 -24.76570 -24.76570 -14.62712 -1.35870 Alpha occ. eigenvalues -- -1.23341 -1.23341 -0.81874 -0.61981 -0.61981 Alpha occ. eigenvalues -- -0.57102 -0.47939 -0.47939 -0.43590 -0.43590 Alpha occ. eigenvalues -- -0.42224 -0.35162 Alpha virt. eigenvalues -- 0.01947 0.01947 0.02263 0.58304 0.58304 Alpha virt. eigenvalues -- 0.61677 0.66985 1.01703 1.01703 1.04369 Alpha virt. eigenvalues -- 1.04369 1.05568 1.22726 1.30397 1.31077 Alpha virt. eigenvalues -- 1.31077 1.35993 1.35993 1.41545 1.53141 Alpha virt. eigenvalues -- 1.53141 1.75688 1.81602 1.82057 1.82057 Alpha virt. eigenvalues -- 1.84352 1.84352 2.07303 2.07303 2.08603 Alpha virt. eigenvalues -- 2.10618 2.10618 2.12815 2.57290 2.57290 Alpha virt. eigenvalues -- 2.61044 2.94707 2.94707 2.99518 3.54759 Alpha virt. eigenvalues -- 3.96271 3.96271 5.04382 Molecular Orbital Coefficients: 1 2 3 4 5 (E)--O (E)--O (A1)--O (A1)--O (A1)--O Eigenvalues -- -24.76570 -24.76570 -24.76570 -14.62712 -1.35870 1 1 N 1S 0.00000 0.00000 -0.00009 0.99312 -0.10494 2 2S 0.00000 0.00000 -0.00034 0.03360 0.24422 3 2PX 0.00051 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00051 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.00043 -0.00243 -0.09738 6 3S 0.00000 0.00000 0.00194 0.00190 0.06202 7 3PX -0.00003 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.00139 0.00124 0.01089 10 4XX 0.00000 -0.00024 0.00040 -0.00738 0.00266 11 4YY 0.00000 0.00024 0.00040 -0.00738 0.00266 12 4ZZ 0.00000 0.00000 0.00017 -0.00747 0.00092 13 4XY -0.00028 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00035 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.00035 0.00000 0.00000 0.00000 16 2 F 1S 0.00000 0.81082 0.57344 -0.00002 -0.11105 17 2S 0.00000 0.01613 0.01210 0.00017 0.24487 18 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.00051 -0.00043 -0.00018 -0.06842 20 2PZ 0.00000 0.00025 0.00017 0.00012 0.02532 21 3S 0.00000 0.01180 0.00599 0.00006 0.23333 22 3PX -0.00015 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00020 0.00100 -0.00005 -0.04893 24 3PZ 0.00000 -0.00019 -0.00018 -0.00016 0.01585 25 4XX 0.00000 -0.00639 -0.00412 0.00011 0.00058 26 4YY 0.00000 -0.00661 -0.00453 -0.00015 0.02187 27 4ZZ 0.00000 -0.00650 -0.00412 0.00006 0.00320 28 4XY 0.00011 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00015 0.00012 0.00014 -0.00942 31 3 F 1S 0.70219 -0.40541 0.57344 -0.00002 -0.11105 32 2S 0.01397 -0.00807 0.01210 0.00017 0.24487 33 2PX -0.00038 0.00023 -0.00038 -0.00015 -0.05925 34 2PY 0.00023 -0.00012 0.00022 0.00009 0.03421 35 2PZ 0.00022 -0.00013 0.00017 0.00012 0.02532 36 3S 0.01022 -0.00590 0.00599 0.00006 0.23333 37 3PX 0.00011 -0.00015 0.00086 -0.00004 -0.04237 38 3PY -0.00015 -0.00007 -0.00050 0.00003 0.02446 39 3PZ -0.00017 0.00010 -0.00018 -0.00016 0.01585 40 4XX -0.00564 0.00335 -0.00443 -0.00008 0.01655 41 4YY -0.00562 0.00315 -0.00422 0.00005 0.00590 42 4ZZ -0.00562 0.00325 -0.00412 0.00006 0.00320 43 4XY 0.00012 -0.00001 0.00021 0.00013 -0.01065 44 4XZ 0.00012 -0.00006 0.00011 0.00012 -0.00816 45 4YZ -0.00006 0.00005 -0.00006 -0.00007 0.00471 46 4 F 1S -0.70219 -0.40541 0.57344 -0.00002 -0.11105 47 2S -0.01397 -0.00807 0.01210 0.00017 0.24487 48 2PX -0.00038 -0.00023 0.00038 0.00015 0.05925 49 2PY -0.00023 -0.00012 0.00022 0.00009 0.03421 50 2PZ -0.00022 -0.00013 0.00017 0.00012 0.02532 51 3S -0.01022 -0.00590 0.00599 0.00006 0.23333 52 3PX 0.00011 0.00015 -0.00086 0.00004 0.04237 53 3PY 0.00015 -0.00007 -0.00050 0.00003 0.02446 54 3PZ 0.00017 0.00010 -0.00018 -0.00016 0.01585 55 4XX 0.00564 0.00335 -0.00443 -0.00008 0.01655 56 4YY 0.00562 0.00315 -0.00422 0.00005 0.00590 57 4ZZ 0.00562 0.00325 -0.00412 0.00006 0.00320 58 4XY 0.00012 0.00001 -0.00021 -0.00013 0.01065 59 4XZ 0.00012 0.00006 -0.00011 -0.00012 0.00816 60 4YZ 0.00006 0.00005 -0.00006 -0.00007 0.00471 6 7 8 9 10 (E)--O (E)--O (A1)--O (E)--O (E)--O Eigenvalues -- -1.23341 -1.23341 -0.81874 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4YY 0.03545 27 4ZZ 0.00936 28 4XY 0.00330 29 4XZ 0.00076 30 4YZ 0.00808 31 3 F 1S 1.99357 32 2S 0.96577 33 2PX 0.98244 34 2PY 1.13155 35 2PZ 1.15014 36 3S 0.98063 37 3PX 0.58369 38 3PY 0.67593 39 3PZ 0.67599 40 4XX 0.02636 41 4YY 0.01108 42 4ZZ 0.00936 43 4XY 0.00619 44 4XZ 0.00625 45 4YZ 0.00259 46 4 F 1S 1.99357 47 2S 0.96577 48 2PX 0.98244 49 2PY 1.13155 50 2PZ 1.15014 51 3S 0.98063 52 3PX 0.58369 53 3PY 0.67593 54 3PZ 0.67599 55 4XX 0.02636 56 4YY 0.01108 57 4ZZ 0.00936 58 4XY 0.00619 59 4XZ 0.00625 60 4YZ 0.00259 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.112141 0.094409 0.094409 0.094409 2 F 0.094409 9.163843 -0.028354 -0.028354 3 F 0.094409 -0.028354 9.163843 -0.028354 4 F 0.094409 -0.028354 -0.028354 9.163843 Mulliken charges: 1 1 N 0.604633 2 F -0.201544 3 F -0.201544 4 F -0.201544 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.604633 2 F -0.201544 3 F -0.201544 4 F -0.201544 APT charges: 1 1 N 1.179840 2 F -0.393277 3 F -0.393279 4 F -0.393279 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 1.179840 2 F -0.393277 3 F -0.393279 4 F -0.393279 Electronic spatial extent (au): = 199.4534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0961 Tot= 0.0961 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.5693 YY= -19.5693 ZZ= -19.5066 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0209 YY= -0.0209 ZZ= 0.0418 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.2788 ZZZ= -3.4924 XYY= 0.0000 XXY= 0.2788 XXZ= -0.8978 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8978 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -73.5987 YYYY= -73.5987 ZZZZ= -21.6661 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.5598 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -24.5329 XXZZ= -15.4707 YYZZ= -15.4707 XXYZ= 0.5598 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.321106623999D+02 E-N=-1.106006394200D+03 KE= 3.517123088403D+02 Symmetry A' KE= 2.435528844095D+02 Symmetry A" KE= 1.081594244308D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (E)--O -24.765703 37.085043 2 (E)--O -24.765703 37.085043 3 (A1)--O -24.765703 37.089171 4 (A1)--O -14.627122 21.978839 5 (A1)--O -1.358698 3.108245 6 (E)--O -1.233413 3.871942 7 (E)--O -1.233413 3.871942 8 (A1)--O -0.818740 3.467690 9 (E)--O -0.619813 2.871745 10 (E)--O -0.619813 2.871745 11 (A1)--O -0.571019 2.426832 12 (E)--O -0.479390 3.189582 13 (E)--O -0.479390 3.189582 14 (E)--O -0.435898 3.480358 15 (E)--O -0.435898 3.480358 16 (A2)--O -0.422239 3.581043 17 (A1)--O -0.351619 3.206995 18 (E)--V 0.019474 3.656590 19 (E)--V 0.019474 3.656590 20 (A1)--V 0.022632 4.554406 21 (E)--V 0.583044 2.295721 22 (E)--V 0.583044 2.295721 23 (A1)--V 0.616767 2.251818 24 (A1)--V 0.669851 2.257500 25 (E)--V 1.017033 4.111651 26 (E)--V 1.017033 4.111651 27 (E)--V 1.043691 3.360767 28 (E)--V 1.043691 3.360767 29 (A1)--V 1.055677 4.069829 30 (A1)--V 1.227265 4.109661 31 (A2)--V 1.303972 4.393285 32 (E)--V 1.310771 4.249826 33 (E)--V 1.310771 4.249826 34 (E)--V 1.359933 2.724675 35 (E)--V 1.359933 2.724675 36 (A1)--V 1.415452 2.858515 37 (E)--V 1.531406 3.338522 38 (E)--V 1.531406 3.338522 39 (A1)--V 1.756877 2.813087 40 (A2)--V 1.816019 2.857814 41 (E)--V 1.820572 2.935317 42 (E)--V 1.820572 2.935317 43 (E)--V 1.843517 2.927443 44 (E)--V 1.843517 2.927443 45 (E)--V 2.073028 3.666604 46 (E)--V 2.073028 3.666604 47 (A2)--V 2.086025 3.474222 48 (E)--V 2.106185 4.472331 49 (E)--V 2.106185 4.472331 50 (A1)--V 2.128147 3.758474 51 (E)--V 2.572897 3.883467 52 (E)--V 2.572897 3.883467 53 (A1)--V 2.610444 4.217714 54 (E)--V 2.947068 5.438882 55 (E)--V 2.947068 5.438882 56 (A1)--V 2.995178 7.307610 57 (A1)--V 3.547589 7.873908 58 (E)--V 3.962711 11.081630 59 (E)--V 3.962711 11.081630 60 (A1)--V 5.043823 13.613548 Total kinetic energy from orbitals= 3.517123088403D+02 Exact polarizability: 15.607 0.000 15.607 0.000 0.000 9.120 Approx polarizability: 25.205 0.000 25.205 0.000 0.000 13.112 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 11124 in NPA, 14611 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99996 -14.56100 2 N 1 S Val( 2S) 1.60464 -0.73374 3 N 1 S Ryd( 3S) 0.01022 1.60424 4 N 1 S Ryd( 4S) 0.00013 4.00792 5 N 1 px Val( 2p) 0.69991 -0.27084 6 N 1 px Ryd( 3p) 0.00846 0.70175 7 N 1 py Val( 2p) 0.69991 -0.27084 8 N 1 py Ryd( 3p) 0.00846 0.70175 9 N 1 pz Val( 2p) 1.28813 -0.32367 10 N 1 pz Ryd( 3p) 0.00468 0.70288 11 N 1 dxy Ryd( 3d) 0.00299 2.17120 12 N 1 dxz Ryd( 3d) 0.00340 2.21265 13 N 1 dyz Ryd( 3d) 0.00340 2.21265 14 N 1 dx2y2 Ryd( 3d) 0.00299 2.17120 15 N 1 dz2 Ryd( 3d) 0.00262 2.04388 16 F 2 S Cor( 1S) 1.99996 -24.55562 17 F 2 S Val( 2S) 1.89757 -1.31498 18 F 2 S Ryd( 3S) 0.00211 1.53605 19 F 2 S Ryd( 4S) 0.00019 3.36193 20 F 2 px Val( 2p) 1.94025 -0.45067 21 F 2 px Ryd( 3p) 0.00026 1.22898 22 F 2 py Val( 2p) 1.51917 -0.44272 23 F 2 py Ryd( 3p) 0.00054 1.51553 24 F 2 pz Val( 2p) 1.85431 -0.44692 25 F 2 pz Ryd( 3p) 0.00041 1.27118 26 F 2 dxy Ryd( 3d) 0.00127 1.96853 27 F 2 dxz Ryd( 3d) 0.00025 1.89012 28 F 2 dyz Ryd( 3d) 0.00162 2.20745 29 F 2 dx2y2 Ryd( 3d) 0.00135 2.37406 30 F 2 dz2 Ryd( 3d) 0.00076 1.96534 31 F 3 S Cor( 1S) 1.99996 -24.55562 32 F 3 S Val( 2S) 1.89757 -1.31498 33 F 3 S Ryd( 3S) 0.00211 1.53605 34 F 3 S Ryd( 4S) 0.00019 3.36193 35 F 3 px Val( 2p) 1.62444 -0.44471 36 F 3 px Ryd( 3p) 0.00047 1.44389 37 F 3 py Val( 2p) 1.83498 -0.44868 38 F 3 py Ryd( 3p) 0.00033 1.30062 39 F 3 pz Val( 2p) 1.85431 -0.44692 40 F 3 pz Ryd( 3p) 0.00041 1.27118 41 F 3 dxy Ryd( 3d) 0.00133 2.27268 42 F 3 dxz Ryd( 3d) 0.00128 2.12812 43 F 3 dyz Ryd( 3d) 0.00060 1.96945 44 F 3 dx2y2 Ryd( 3d) 0.00129 2.06991 45 F 3 dz2 Ryd( 3d) 0.00076 1.96534 46 F 4 S Cor( 1S) 1.99996 -24.55562 47 F 4 S Val( 2S) 1.89757 -1.31498 48 F 4 S Ryd( 3S) 0.00211 1.53605 49 F 4 S Ryd( 4S) 0.00019 3.36193 50 F 4 px Val( 2p) 1.62444 -0.44471 51 F 4 px Ryd( 3p) 0.00047 1.44389 52 F 4 py Val( 2p) 1.83498 -0.44868 53 F 4 py Ryd( 3p) 0.00033 1.30062 54 F 4 pz Val( 2p) 1.85431 -0.44692 55 F 4 pz Ryd( 3p) 0.00041 1.27118 56 F 4 dxy Ryd( 3d) 0.00133 2.27268 57 F 4 dxz Ryd( 3d) 0.00128 2.12812 58 F 4 dyz Ryd( 3d) 0.00060 1.96945 59 F 4 dx2y2 Ryd( 3d) 0.00129 2.06991 60 F 4 dz2 Ryd( 3d) 0.00076 1.96534 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.66012 1.99996 4.29259 0.04733 6.33988 F 2 -0.22004 1.99996 7.21130 0.00877 9.22004 F 3 -0.22004 1.99996 7.21130 0.00877 9.22004 F 4 -0.22004 1.99996 7.21130 0.00877 9.22004 ======================================================================= * Total * 0.00000 7.99984 25.92650 0.07366 34.00000 Natural Population -------------------------------------------------------- Core 7.99984 ( 99.9980% of 8) Valence 25.92650 ( 99.7173% of 26) Natural Minimal Basis 33.92634 ( 99.7834% of 34) Natural Rydberg Basis 0.07366 ( 0.2166% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.60)2p( 2.69)3S( 0.01)3p( 0.02)3d( 0.02) F 2 [core]2S( 1.90)2p( 5.31)3d( 0.01) F 3 [core]2S( 1.90)2p( 5.31)3d( 0.01) F 4 [core]2S( 1.90)2p( 5.31)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 33.66864 0.33136 4 3 0 10 0 0 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 7.99984 ( 99.998% of 8) Valence Lewis 25.66880 ( 98.726% of 26) ================== ============================ Total Lewis 33.66864 ( 99.025% of 34) ----------------------------------------------------- Valence non-Lewis 0.28978 ( 0.852% of 34) Rydberg non-Lewis 0.04159 ( 0.122% of 34) ================== ============================ Total non-Lewis 0.33136 ( 0.975% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99187) BD ( 1) N 1 - F 2 ( 35.53%) 0.5960* N 1 s( 12.18%)p 7.18( 87.46%)d 0.03( 0.36%) -0.0001 -0.3452 0.0515 -0.0012 0.0000 0.0000 -0.8129 -0.0474 0.4599 -0.0010 0.0000 0.0000 0.0506 0.0312 -0.0041 ( 64.47%) 0.8030* F 2 s( 14.50%)p 5.89( 85.34%)d 0.01( 0.16%) 0.0000 -0.3797 0.0281 -0.0012 0.0000 0.0000 0.8282 -0.0066 -0.4092 0.0006 0.0000 0.0000 0.0247 0.0289 0.0117 2. (1.99187) BD ( 1) N 1 - F 3 ( 35.53%) 0.5960* N 1 s( 12.18%)p 7.18( 87.46%)d 0.03( 0.36%) 0.0001 0.3452 -0.0515 0.0012 0.7040 0.0410 -0.4065 -0.0237 -0.4599 0.0010 -0.0271 -0.0438 0.0253 0.0156 0.0041 ( 64.47%) 0.8030* F 3 s( 14.50%)p 5.89( 85.34%)d 0.01( 0.16%) 0.0000 0.3797 -0.0281 0.0012 -0.7172 0.0057 0.4141 -0.0033 0.4092 -0.0006 -0.0250 -0.0214 0.0123 0.0144 -0.0117 3. (1.99187) BD ( 1) N 1 - F 4 ( 35.53%) 0.5960* N 1 s( 12.18%)p 7.18( 87.46%)d 0.03( 0.36%) -0.0001 -0.3452 0.0515 -0.0012 0.7040 0.0410 0.4065 0.0237 0.4599 -0.0010 -0.0271 -0.0438 -0.0253 -0.0156 -0.0041 ( 64.47%) 0.8030* F 4 s( 14.50%)p 5.89( 85.34%)d 0.01( 0.16%) 0.0000 -0.3797 0.0281 -0.0012 -0.7172 0.0057 -0.4141 0.0033 -0.4092 0.0006 -0.0250 -0.0214 -0.0123 -0.0144 0.0117 4. (1.99996) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99996) CR ( 1) F 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99996) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99996) CR ( 1) F 4 s(100.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99876) LP ( 1) N 1 s( 64.13%)p 0.56( 35.84%)d 0.00( 0.03%) 0.0000 0.8004 0.0270 -0.0003 0.0000 0.0000 0.0000 0.0000 0.5976 -0.0350 0.0000 0.0000 0.0000 0.0000 -0.0172 9. (1.99637) LP ( 1) F 2 s( 83.58%)p 0.20( 16.41%)d 0.00( 0.00%) -0.0001 0.9142 0.0072 -0.0007 0.0000 0.0000 0.2693 -0.0036 -0.3027 0.0011 0.0000 0.0000 0.0030 -0.0006 -0.0023 10. (1.96028) LP ( 2) F 2 s( 1.98%)p49.42( 97.96%)d 0.03( 0.05%) -0.0001 0.1407 -0.0043 -0.0001 0.0000 0.0000 0.4896 0.0032 0.8602 0.0010 0.0000 0.0000 -0.0142 0.0106 0.0149 11. (1.94149) LP ( 3) F 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9997 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0228 0.0108 0.0000 0.0000 0.0000 12. (1.99637) LP ( 1) F 3 s( 83.58%)p 0.20( 16.41%)d 0.00( 0.00%) -0.0001 0.9142 0.0072 -0.0007 0.2332 -0.0032 -0.1346 0.0018 -0.3027 0.0011 -0.0005 0.0026 -0.0015 0.0003 -0.0023 13. (1.96028) LP ( 2) F 3 s( 1.98%)p49.42( 97.96%)d 0.03( 0.05%) -0.0001 0.1407 -0.0043 -0.0001 0.4240 0.0028 -0.2448 -0.0016 0.8602 0.0010 0.0092 -0.0123 0.0071 -0.0053 0.0149 14. (1.94149) LP ( 3) F 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.4998 0.0005 0.8657 0.0008 0.0000 0.0000 -0.0114 0.0054 0.0094 -0.0197 0.0000 15. (1.99637) LP ( 1) F 4 s( 83.58%)p 0.20( 16.41%)d 0.00( 0.00%) -0.0001 0.9142 0.0072 -0.0007 -0.2332 0.0032 -0.1346 0.0018 -0.3027 0.0011 0.0005 -0.0026 -0.0015 0.0003 -0.0023 16. (1.96028) LP ( 2) F 4 s( 1.98%)p49.42( 97.96%)d 0.03( 0.05%) -0.0001 0.1407 -0.0043 -0.0001 -0.4240 -0.0028 -0.2448 -0.0016 0.8602 0.0010 -0.0092 0.0123 0.0071 -0.0053 0.0149 17. (1.94149) LP ( 3) F 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.4998 -0.0005 0.8657 0.0008 0.0000 0.0000 0.0114 -0.0054 0.0094 -0.0197 0.0000 18. (0.00911) RY*( 1) N 1 s( 0.00%)p 1.00( 88.00%)d 0.14( 12.00%) 0.0000 0.0000 0.0000 0.0000 -0.0739 0.9352 0.0000 0.0000 0.0000 0.0000 -0.3287 -0.1094 0.0000 0.0000 0.0000 19. (0.00911) RY*( 2) N 1 s( 0.00%)p 1.00( 88.00%)d 0.14( 12.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0739 0.9352 0.0000 0.0000 0.0000 0.0000 -0.1094 -0.3287 0.0000 20. (0.00566) RY*( 3) N 1 s( 54.10%)p 0.49( 26.41%)d 0.36( 19.48%) 0.0000 0.0415 0.7340 0.0242 0.0000 0.0000 0.0000 0.0000 -0.0460 0.5119 0.0000 0.0000 0.0000 0.0000 0.4414 21. (0.00247) RY*( 4) N 1 s( 0.00%)p 1.00( 5.45%)d17.34( 94.55%) 0.0000 0.0000 0.0000 0.0000 -0.0128 0.2332 0.0000 0.0000 0.0000 0.0000 0.8332 -0.5013 0.0000 0.0000 0.0000 22. (0.00247) RY*( 5) N 1 s( 0.00%)p 1.00( 5.45%)d17.34( 94.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0128 0.2332 0.0000 0.0000 0.0000 0.0000 -0.5013 0.8332 0.0000 23. (0.00163) RY*( 6) N 1 s( 8.37%)p 5.35( 44.76%)d 5.60( 46.87%) 0.0000 0.0092 -0.0640 0.2819 0.0000 0.0000 0.0000 0.0000 0.0102 0.6690 0.0000 0.0000 0.0000 0.0000 -0.6846 24. (0.00052) RY*( 7) N 1 s( 0.00%)p 1.00( 7.08%)d13.13( 92.92%) 0.0000 0.0000 0.0000 0.0000 0.0552 0.2603 0.0000 0.0000 0.0000 0.0000 0.4431 0.8561 0.0000 0.0000 0.0000 25. (0.00052) RY*( 8) N 1 s( 0.00%)p 1.00( 7.08%)d13.13( 92.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0552 0.2603 0.0000 0.0000 0.0000 0.0000 0.8561 0.4431 0.0000 26. (0.00000) RY*( 9) N 1 s( 46.72%)p 0.61( 28.37%)d 0.53( 24.91%) 27. (0.00000) RY*(10) N 1 s( 90.13%)p 0.01( 1.17%)d 0.10( 8.70%) 28. (0.00194) RY*( 1) F 2 s( 63.70%)p 0.38( 24.51%)d 0.19( 11.79%) 0.0000 0.0022 0.7960 0.0586 0.0000 0.0000 -0.0204 -0.4936 0.0089 -0.0307 0.0000 0.0000 -0.2752 0.0094 0.2052 29. (0.00060) RY*( 2) F 2 s( 27.91%)p 2.40( 67.01%)d 0.18( 5.08%) 0.0000 0.0002 0.0819 0.5219 0.0000 0.0000 -0.0014 -0.0117 0.0061 0.8185 0.0000 0.0000 0.1691 -0.0367 -0.1444 30. (0.00033) RY*( 3) F 2 s( 0.00%)p 1.00( 50.46%)d 0.98( 49.54%) 0.0000 0.0000 0.0000 0.0000 0.0157 -0.7102 0.0000 0.0000 0.0000 0.0000 0.6992 0.0806 0.0000 0.0000 0.0000 31. (0.00022) RY*( 4) F 2 s( 0.00%)p 1.00( 41.46%)d 1.41( 58.54%) 0.0000 0.0000 0.0000 0.0000 0.0187 0.6436 0.0000 0.0000 0.0000 0.0000 0.6911 -0.3284 0.0000 0.0000 0.0000 32. (0.00021) RY*( 5) F 2 s( 11.50%)p 0.41( 4.76%)d 7.28( 83.75%) 0.0000 0.0083 0.2865 -0.1812 0.0000 0.0000 -0.0174 -0.1603 0.0286 -0.1440 0.0000 0.0000 0.7793 0.2046 -0.4340 33. (0.00006) RY*( 6) F 2 s( 9.81%)p 0.85( 8.30%)d 8.35( 81.89%) 34. (0.00001) RY*( 7) F 2 s( 26.79%)p 0.22( 6.01%)d 2.51( 67.19%) 35. (0.00000) RY*( 8) F 2 s( 35.85%)p 0.60( 21.46%)d 1.19( 42.69%) 36. (0.00000) RY*( 9) F 2 s( 24.38%)p 2.80( 68.23%)d 0.30( 7.39%) 37. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 8.15%)d11.27( 91.85%) 38. (0.00194) RY*( 1) F 3 s( 63.70%)p 0.38( 24.51%)d 0.19( 11.79%) 0.0000 0.0022 0.7960 0.0586 -0.0177 -0.4275 0.0102 0.2468 0.0089 -0.0307 0.0082 -0.2383 0.1376 -0.0047 0.2052 39. (0.00060) RY*( 2) F 3 s( 27.91%)p 2.40( 67.01%)d 0.18( 5.08%) 0.0000 0.0002 0.0819 0.5219 -0.0012 -0.0101 0.0007 0.0059 0.0061 0.8185 -0.0318 0.1464 -0.0845 0.0183 -0.1444 40. (0.00033) RY*( 3) F 3 s( 0.00%)p 1.00( 50.46%)d 0.98( 49.54%) 0.0000 0.0000 0.0000 0.0000 -0.0079 0.3551 -0.0136 0.6150 0.0000 0.0000 -0.3496 -0.0403 -0.0698 -0.6056 0.0000 41. (0.00021) RY*( 4) F 3 s( 11.31%)p 0.47( 5.36%)d 7.37( 83.33%) 0.0000 0.0082 0.2841 -0.1797 -0.0138 -0.0966 0.0107 0.1507 0.0283 -0.1429 0.2199 0.6483 -0.4228 -0.0250 -0.4304 42. (0.00022) RY*( 5) F 3 s( 0.19%)p99.99( 40.86%)d99.99( 58.96%) 0.0000 0.0011 0.0366 -0.0232 -0.0112 -0.3369 -0.0149 -0.5426 0.0037 -0.0184 -0.3201 0.2491 0.2323 -0.6066 -0.0555 43. (0.00006) RY*( 6) F 3 s( 9.81%)p 0.85( 8.30%)d 8.35( 81.89%) 44. (0.00001) RY*( 7) F 3 s( 61.40%)p 0.45( 27.72%)d 0.18( 10.88%) 45. (0.00000) RY*( 8) F 3 s( 0.11%)p74.69( 8.44%)d99.99( 91.45%) 46. (0.00000) RY*( 9) F 3 s( 25.37%)p 2.56( 64.84%)d 0.39( 9.79%) 47. (0.00001) RY*(10) F 3 s( 0.14%)p20.65( 2.86%)d99.99( 97.01%) 48. (0.00194) RY*( 1) F 4 s( 63.70%)p 0.38( 24.51%)d 0.19( 11.79%) 0.0000 0.0022 0.7960 0.0586 0.0177 0.4275 0.0102 0.2468 0.0089 -0.0307 -0.0082 0.2383 0.1376 -0.0047 0.2052 49. (0.00060) RY*( 2) F 4 s( 27.91%)p 2.40( 67.01%)d 0.18( 5.08%) 0.0000 0.0002 0.0819 0.5219 0.0012 0.0101 0.0007 0.0059 0.0061 0.8185 0.0318 -0.1464 -0.0845 0.0183 -0.1444 50. (0.00033) RY*( 3) F 4 s( 0.00%)p 1.00( 50.46%)d 0.98( 49.54%) 0.0000 0.0000 0.0000 0.0000 0.0079 -0.3551 -0.0136 0.6150 0.0000 0.0000 0.3496 0.0403 -0.0698 -0.6056 0.0000 51. (0.00021) RY*( 4) F 4 s( 11.31%)p 0.47( 5.36%)d 7.37( 83.33%) 0.0000 0.0082 0.2841 -0.1797 0.0138 0.0966 0.0107 0.1507 0.0283 -0.1429 -0.2199 -0.6483 -0.4228 -0.0250 -0.4304 52. (0.00022) RY*( 5) F 4 s( 0.19%)p99.99( 40.86%)d99.99( 58.96%) 0.0000 0.0011 0.0366 -0.0232 0.0112 0.3369 -0.0149 -0.5426 0.0037 -0.0184 0.3201 -0.2491 0.2323 -0.6066 -0.0555 53. (0.00006) RY*( 6) F 4 s( 9.81%)p 0.85( 8.30%)d 8.35( 81.89%) 54. (0.00001) RY*( 7) F 4 s( 61.40%)p 0.45( 27.72%)d 0.18( 10.88%) 55. (0.00000) RY*( 8) F 4 s( 0.11%)p74.69( 8.44%)d99.99( 91.45%) 56. (0.00000) RY*( 9) F 4 s( 25.37%)p 2.56( 64.84%)d 0.39( 9.79%) 57. (0.00001) RY*(10) F 4 s( 0.14%)p20.65( 2.86%)d99.99( 97.01%) 58. (0.09659) BD*( 1) N 1 - F 2 ( 64.47%) 0.8030* N 1 s( 12.18%)p 7.18( 87.46%)d 0.03( 0.36%) -0.0001 -0.3452 0.0515 -0.0012 0.0000 0.0000 -0.8129 -0.0474 0.4599 -0.0010 0.0000 0.0000 0.0506 0.0312 -0.0041 ( 35.53%) -0.5960* F 2 s( 14.50%)p 5.89( 85.34%)d 0.01( 0.16%) 0.0000 -0.3797 0.0281 -0.0012 0.0000 0.0000 0.8282 -0.0066 -0.4092 0.0006 0.0000 0.0000 0.0247 0.0289 0.0117 59. (0.09659) BD*( 1) N 1 - F 3 ( 64.47%) 0.8030* N 1 s( 12.18%)p 7.18( 87.46%)d 0.03( 0.36%) 0.0001 0.3452 -0.0515 0.0012 0.7040 0.0410 -0.4065 -0.0237 -0.4599 0.0010 -0.0271 -0.0438 0.0253 0.0156 0.0041 ( 35.53%) -0.5960* F 3 s( 14.50%)p 5.89( 85.34%)d 0.01( 0.16%) 0.0000 0.3797 -0.0281 0.0012 -0.7172 0.0057 0.4141 -0.0033 0.4092 -0.0006 -0.0250 -0.0214 0.0123 0.0144 -0.0117 60. (0.09659) BD*( 1) N 1 - F 4 ( 64.47%) 0.8030* N 1 s( 12.18%)p 7.18( 87.46%)d 0.03( 0.36%) -0.0001 -0.3452 0.0515 -0.0012 0.7040 0.0410 0.4065 0.0237 0.4599 -0.0010 -0.0271 -0.0438 -0.0253 -0.0156 -0.0041 ( 35.53%) -0.5960* F 4 s( 14.50%)p 5.89( 85.34%)d 0.01( 0.16%) 0.0000 -0.3797 0.0281 -0.0012 -0.7172 0.0057 -0.4141 0.0033 -0.4092 0.0006 -0.0250 -0.0214 -0.0123 -0.0144 0.0117 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - F 2 116.3 90.0 118.1 90.0 1.7 -- -- -- 2. BD ( 1) N 1 - F 3 116.3 330.0 118.1 330.0 1.7 -- -- -- 3. BD ( 1) N 1 - F 4 116.3 210.0 118.1 210.0 1.7 -- -- -- 8. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 10. LP ( 2) F 2 -- -- 29.8 90.0 -- -- -- -- 11. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 13. LP ( 2) F 3 -- -- 29.8 330.0 -- -- -- -- 14. LP ( 3) F 3 -- -- 90.0 60.0 -- -- -- -- 16. LP ( 2) F 4 -- -- 29.8 210.0 -- -- -- -- 17. LP ( 3) F 4 -- -- 90.0 120.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - F 2 / 19. RY*( 2) N 1 0.52 1.82 0.027 1. BD ( 1) N 1 - F 2 / 38. RY*( 1) F 3 0.92 2.84 0.046 1. BD ( 1) N 1 - F 2 / 48. RY*( 1) F 4 0.92 2.84 0.046 1. BD ( 1) N 1 - F 2 / 59. BD*( 1) N 1 - F 3 1.41 0.96 0.034 1. BD ( 1) N 1 - F 2 / 60. BD*( 1) N 1 - F 4 1.41 0.96 0.034 2. BD ( 1) N 1 - F 3 / 28. RY*( 1) F 2 0.92 2.84 0.046 2. BD ( 1) N 1 - F 3 / 48. RY*( 1) F 4 0.92 2.84 0.046 2. BD ( 1) N 1 - F 3 / 58. BD*( 1) N 1 - F 2 1.41 0.96 0.034 2. BD ( 1) N 1 - F 3 / 60. BD*( 1) N 1 - F 4 1.41 0.96 0.034 3. BD ( 1) N 1 - F 4 / 28. RY*( 1) F 2 0.92 2.84 0.046 3. BD ( 1) N 1 - F 4 / 38. RY*( 1) F 3 0.92 2.84 0.046 3. BD ( 1) N 1 - F 4 / 58. BD*( 1) N 1 - F 2 1.41 0.96 0.034 3. BD ( 1) N 1 - F 4 / 59. BD*( 1) N 1 - F 3 1.41 0.96 0.034 5. CR ( 1) F 2 / 19. RY*( 2) N 1 1.27 25.46 0.161 6. CR ( 1) F 3 / 18. RY*( 1) N 1 0.95 25.46 0.139 7. CR ( 1) F 4 / 18. RY*( 1) N 1 0.95 25.46 0.139 9. LP ( 1) F 2 / 19. RY*( 2) N 1 2.82 2.09 0.069 9. LP ( 1) F 2 / 20. RY*( 3) N 1 1.01 2.61 0.046 10. LP ( 2) F 2 / 20. RY*( 3) N 1 0.51 1.90 0.028 10. LP ( 2) F 2 / 22. RY*( 5) N 1 0.87 2.38 0.041 10. LP ( 2) F 2 / 59. BD*( 1) N 1 - F 3 4.82 0.51 0.045 10. LP ( 2) F 2 / 60. BD*( 1) N 1 - F 4 4.82 0.51 0.045 11. LP ( 3) F 2 / 18. RY*( 1) N 1 1.05 1.36 0.034 11. LP ( 3) F 2 / 21. RY*( 4) N 1 1.29 2.37 0.050 11. LP ( 3) F 2 / 59. BD*( 1) N 1 - F 3 7.71 0.50 0.056 11. LP ( 3) F 2 / 60. BD*( 1) N 1 - F 4 7.71 0.50 0.056 12. LP ( 1) F 3 / 18. RY*( 1) N 1 2.12 2.09 0.059 12. LP ( 1) F 3 / 19. RY*( 2) N 1 0.71 2.09 0.034 12. LP ( 1) F 3 / 20. RY*( 3) N 1 1.01 2.61 0.046 13. LP ( 2) F 3 / 20. RY*( 3) N 1 0.51 1.90 0.028 13. LP ( 2) F 3 / 21. RY*( 4) N 1 0.65 2.38 0.035 13. LP ( 2) F 3 / 58. BD*( 1) N 1 - F 2 4.82 0.51 0.045 13. LP ( 2) F 3 / 60. BD*( 1) N 1 - F 4 4.82 0.51 0.045 14. LP ( 3) F 3 / 19. RY*( 2) N 1 0.78 1.36 0.029 14. LP ( 3) F 3 / 22. RY*( 5) N 1 0.97 2.37 0.043 14. LP ( 3) F 3 / 58. BD*( 1) N 1 - F 2 7.71 0.50 0.056 14. LP ( 3) F 3 / 60. BD*( 1) N 1 - F 4 7.71 0.50 0.056 15. LP ( 1) F 4 / 18. RY*( 1) N 1 2.12 2.09 0.059 15. LP ( 1) F 4 / 19. RY*( 2) N 1 0.71 2.09 0.034 15. LP ( 1) F 4 / 20. RY*( 3) N 1 1.01 2.61 0.046 16. LP ( 2) F 4 / 20. RY*( 3) N 1 0.51 1.90 0.028 16. LP ( 2) F 4 / 21. RY*( 4) N 1 0.65 2.38 0.035 16. LP ( 2) F 4 / 58. BD*( 1) N 1 - F 2 4.82 0.51 0.045 16. LP ( 2) F 4 / 59. BD*( 1) N 1 - F 3 4.82 0.51 0.045 17. LP ( 3) F 4 / 19. RY*( 2) N 1 0.78 1.36 0.029 17. LP ( 3) F 4 / 22. RY*( 5) N 1 0.97 2.37 0.043 17. LP ( 3) F 4 / 58. BD*( 1) N 1 - F 2 7.71 0.50 0.056 17. LP ( 3) F 4 / 59. BD*( 1) N 1 - F 3 7.71 0.50 0.056 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3N) 1. BD ( 1) N 1 - F 2 1.99187 -0.91146 59(g),60(g),38(v),48(v) 19(g) 2. BD ( 1) N 1 - F 3 1.99187 -0.91146 58(g),60(g),28(v),48(v) 3. BD ( 1) N 1 - F 4 1.99187 -0.91146 58(g),59(g),28(v),38(v) 4. CR ( 1) N 1 1.99996 -14.56090 5. CR ( 1) F 2 1.99996 -24.55597 19(v) 6. CR ( 1) F 3 1.99996 -24.55597 18(v) 7. CR ( 1) F 4 1.99996 -24.55597 18(v) 8. LP ( 1) N 1 1.99876 -0.61587 9. LP ( 1) F 2 1.99637 -1.17888 19(v),20(v) 10. LP ( 2) F 2 1.96028 -0.46757 59(v),60(v),22(v),20(v) 11. LP ( 3) F 2 1.94149 -0.45130 59(v),60(v),21(v),18(v) 12. LP ( 1) F 3 1.99637 -1.17888 18(v),20(v),19(v) 13. LP ( 2) F 3 1.96028 -0.46757 58(v),60(v),21(v),20(v) 14. LP ( 3) F 3 1.94149 -0.45130 58(v),60(v),22(v),19(v) 15. LP ( 1) F 4 1.99637 -1.17888 18(v),20(v),19(v) 16. LP ( 2) F 4 1.96028 -0.46757 58(v),59(v),21(v),20(v) 17. LP ( 3) F 4 1.94149 -0.45130 58(v),59(v),22(v),19(v) 18. RY*( 1) N 1 0.00911 0.90661 19. RY*( 2) N 1 0.00911 0.90661 20. RY*( 3) N 1 0.00566 1.43186 21. RY*( 4) N 1 0.00247 1.91728 22. RY*( 5) N 1 0.00247 1.91728 23. RY*( 6) N 1 0.00163 1.48893 24. RY*( 7) N 1 0.00052 2.24527 25. RY*( 8) N 1 0.00052 2.24527 26. RY*( 9) N 1 0.00000 1.49633 27. RY*( 10) N 1 0.00000 3.92784 28. RY*( 1) F 2 0.00194 1.92592 29. RY*( 2) F 2 0.00060 1.71752 30. RY*( 3) F 2 0.00033 1.65544 31. RY*( 4) F 2 0.00022 1.60119 32. RY*( 5) F 2 0.00021 2.05785 33. RY*( 6) F 2 0.00006 1.83685 34. RY*( 7) F 2 0.00001 2.98689 35. RY*( 8) F 2 0.00000 2.42198 36. RY*( 9) F 2 0.00000 1.28119 37. RY*( 10) F 2 0.00000 1.83163 38. RY*( 1) F 3 0.00194 1.92592 39. RY*( 2) F 3 0.00060 1.71752 40. RY*( 3) F 3 0.00033 1.65544 41. RY*( 4) F 3 0.00021 2.05039 42. RY*( 5) F 3 0.00022 1.60864 43. RY*( 6) F 3 0.00006 1.83685 44. RY*( 7) F 3 0.00001 2.91013 45. RY*( 8) F 3 0.00000 1.82884 46. RY*( 9) F 3 0.00000 1.18964 47. RY*( 10) F 3 0.00001 2.59308 48. RY*( 1) F 4 0.00194 1.92592 49. RY*( 2) F 4 0.00060 1.71752 50. RY*( 3) F 4 0.00033 1.65544 51. RY*( 4) F 4 0.00021 2.05039 52. RY*( 5) F 4 0.00022 1.60864 53. RY*( 6) F 4 0.00006 1.83685 54. RY*( 7) F 4 0.00001 2.91013 55. RY*( 8) F 4 0.00000 1.82884 56. RY*( 9) F 4 0.00000 1.18964 57. RY*( 10) F 4 0.00001 2.59308 58. BD*( 1) N 1 - F 2 0.09659 0.04484 59. BD*( 1) N 1 - F 3 0.09659 0.04484 60. BD*( 1) N 1 - F 4 0.09659 0.04484 ------------------------------- Total Lewis 33.66864 ( 99.0254%) Valence non-Lewis 0.28978 ( 0.8523%) Rydberg non-Lewis 0.04159 ( 0.1223%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.6462 -0.0271 -0.0015 0.0268 8.2778 8.2927 Low frequencies --- 482.1544 482.1554 644.1656 Diagonal vibrational polarizability: 6.5381073 6.5381020 1.1305234 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E E A1 Frequencies -- 482.1544 482.1554 644.1656 Red. masses -- 18.7247 18.7247 18.2156 Frc consts -- 2.5647 2.5647 4.4534 IR Inten -- 0.5246 0.5246 2.7521 Atom AN X Y Z X Y Z X Y Z 1 7 -0.23 0.00 0.00 0.00 0.23 0.00 0.00 0.00 -0.40 2 9 0.61 0.00 0.00 0.00 0.50 0.06 0.00 0.52 0.10 3 9 -0.22 0.48 -0.05 -0.48 -0.34 -0.03 0.45 -0.26 0.10 4 9 -0.22 -0.48 0.05 0.48 -0.34 -0.03 -0.45 -0.26 0.10 4 5 6 E E A1 Frequencies -- 929.7696 929.7719 1062.3189 Red. masses -- 15.2409 15.2409 15.2795 Frc consts -- 7.7627 7.7627 10.1594 IR Inten -- 208.0734 208.0743 39.9238 Atom AN X Y Z X Y Z X Y Z 1 7 0.87 0.00 0.00 0.00 0.87 0.00 0.00 0.00 0.86 2 9 -0.09 0.00 0.00 0.00 -0.34 0.21 0.00 0.20 -0.21 3 9 -0.27 0.11 0.18 0.11 -0.15 -0.11 0.17 -0.10 -0.21 4 9 -0.27 -0.11 -0.18 -0.11 -0.15 -0.11 -0.17 -0.10 -0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Molecular mass: 70.99828 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 171.72626 171.72626 313.20771 X -0.35112 0.93633 0.00000 Y 0.93633 0.35112 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 0.50437 0.50437 0.27654 Rotational constants (GHZ): 10.50941 10.50941 5.76212 Zero-point vibrational energy 27097.4 (Joules/Mol) 6.47644 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 693.71 693.71 926.81 1337.73 1337.73 (Kelvin) 1528.44 Zero-point correction= 0.010321 (Hartree/Particle) Thermal correction to Energy= 0.013891 Thermal correction to Enthalpy= 0.014835 Thermal correction to Gibbs Free Energy= -0.014795 Sum of electronic and zero-point Energies= -354.060990 Sum of electronic and thermal Energies= -354.057419 Sum of electronic and thermal Enthalpies= -354.056475 Sum of electronic and thermal Free Energies= -354.086105 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.717 10.716 62.362 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.697 Rotational 0.889 2.981 21.556 Vibrational 6.939 4.754 2.109 Vibration 1 0.838 1.290 0.704 Vibration 2 0.838 1.290 0.704 Q Log10(Q) Ln(Q) Total Bot 0.638305D+07 6.805028 15.669156 Total V=0 0.356686D+12 11.552286 26.600121 Vib (Bot) 0.236713D-04 -4.625777 -10.651245 Vib (Bot) 1 0.346232D+00 -0.460633 -1.060646 Vib (Bot) 2 0.346231D+00 -0.460634 -1.060649 Vib (V=0) 0.132276D+01 0.121481 0.279720 Vib (V=0) 1 0.110817D+01 0.044608 0.102714 Vib (V=0) 2 0.110817D+01 0.044608 0.102714 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.235140D+08 7.371327 16.973108 Rotational 0.114677D+05 4.059478 9.347294 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000307548 2 9 0.000000000 0.000006284 -0.000102516 3 9 -0.000005442 -0.000003142 -0.000102516 4 9 0.000005442 -0.000003142 -0.000102516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307548 RMS 0.000102564 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000164054 RMS 0.000108144 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.28215 R2 0.05627 0.28215 R3 0.05627 0.05627 0.28215 A1 0.01746 0.01746 -0.01206 0.11481 A2 0.03844 -0.00813 0.04283 -0.05691 0.40710 A3 -0.00813 0.03844 0.04283 -0.05691 0.02446 D1 0.02673 0.02673 0.01061 0.09037 0.05750 A3 D1 A3 0.40710 D1 0.05750 0.12692 ITU= 0 Eigenvalues --- 0.18675 0.21310 0.23755 0.36680 0.39543 Eigenvalues --- 0.50277 Angle between quadratic step and forces= 21.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029591 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 3.41D-08 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61545 -0.00004 0.00000 -0.00019 -0.00019 2.61526 R2 2.61545 -0.00004 0.00000 -0.00019 -0.00019 2.61526 R3 2.61545 -0.00004 0.00000 -0.00019 -0.00019 2.61526 A1 1.77727 0.00005 0.00000 0.00038 0.00038 1.77765 A2 1.77727 0.00016 0.00000 0.00038 0.00038 1.77765 A3 1.77727 0.00016 0.00000 0.00038 0.00038 1.77765 D1 1.83162 0.00014 0.00000 0.00061 0.00061 1.83224 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.000612 0.001800 YES RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-1.274066D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.384 -DE/DX = 0.0 ! ! R2 R(1,3) 1.384 -DE/DX = 0.0 ! ! R3 R(1,4) 1.384 -DE/DX = 0.0 ! ! A1 A(2,1,3) 101.8302 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 101.8302 -DE/DX = 0.0002 ! ! A3 A(3,1,4) 101.8302 -DE/DX = 0.0002 ! ! D1 D(2,1,4,3) 104.9443 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-026|Freq|RB3LYP|6-31G(d,p)|F3N1|ZL11218 |28-Feb-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-31G(d,p) Freq||Title Card Required||0,1|N,0.,-0.0000000026,-0.47898 6971|F,0.0000000003,1.2405040225,0.1347815735|F,-1.0743079994,-0.62025 2015,0.1347815735|F,1.0743079991,-0.6202520155,0.1347815735||Version=E M64W-G09RevD.01|State=1-A1|HF=-354.0713106|RMSD=2.256e-010|RMSF=1.026e -004|ZeroPoint=0.0103209|Thermal=0.0138913|Dipole=0.,0.,-0.0378002|Dip oleDeriv=1.4224949,0.,0.,0.,1.4225002,0.000008,0.,0.0000122,0.6945237, -0.142396,0.,0.,0.,-0.8059218,-0.07402,0.,-0.4584607,-0.2315142,-0.640 0449,-0.287317,0.0641001,-0.287317,-0.3082833,0.037008,0.3970367,0.229 2273,-0.2315095,-0.6400449,0.287317,-0.0641001,0.287317,-0.3082833,0.0 37008,-0.3970367,0.2292273,-0.2315095|Polar=15.6073727,0.,15.6072807,0 .,0.0000941,9.1196979|PG=C03V [C3(N1),3SGV(F1)]|NImag=0||0.32168440,0. ,0.32168728,0.,0.00000206,0.43452540,-0.06293407,0.,0.,0.07039904,0.,- 0.15152219,-0.08137296,0.,0.25457132,0.,-0.10603051,-0.14484208,0.,0.0 7708365,0.08326508,-0.12937516,-0.03835937,0.07047015,-0.00373220,-0.0 3997065,-0.01083220,0.20852825,-0.03835996,-0.08508182,0.04068597,-0.0 4280865,-0.05152485,0.01447311,0.07974894,0.11644211,0.09182462,0.0530 1474,-0.14484187,-0.01795018,0.00214441,0.03078850,-0.06675640,-0.0385 4183,0.08326508,-0.12937516,0.03835937,-0.07047015,-0.00373220,0.03997 065,0.01083220,-0.07542118,0.00141900,-0.00711798,0.20852825,0.0383599 6,-0.08508182,0.04068597,0.04280865,-0.05152485,0.01447311,-0.00141900 ,0.02016413,-0.01661752,-0.07974894,0.11644211,-0.09182462,0.05301474, -0.14484187,0.01795018,0.00214441,0.03078850,0.00711798,-0.01661752,0. 03078850,0.06675640,-0.03854183,0.08326508||0.,0.,-0.00030755,0.,-0.00 000628,0.00010252,0.00000544,0.00000314,0.00010252,-0.00000544,0.00000 314,0.00010252|||@ The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 28 16:27:14 2019.